benzyl 4-[[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(thiophene-3-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-1,2,4-triazole-5-carbonylamino)methyl]piperidine-1-carboxylate

C125H150N26O22S3 — CID 159808713

IUPACbenzyl 4-[[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(thiophene-3-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-1,2,4-triazole-5-carbonylamino)methyl]piperidine-1-carboxylate
SMILESO=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1ccn[nH]1.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1ccsc1.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1cn[nH]c1.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1cncs1.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1cscn1.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1n[nH]c(=O)[nH]1.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1ncn[nH]1
InChIInChI=1S/C19H22N2O3S.2C18H22N4O3.2C18H21N3O3S.C17H21N5O4.C17H21N5O3/c22-18(17-8-11-25-14-17)20-12-15-6-9-21(10-7-15)19(23)24-13-16-4-2-1-3-5-16;23-17(16-6-9-20-21-16)19-12-14-7-10-22(11-8-14)18(24)25-13-15-4-2-1-3-5-15;23-17(16-11-20-21-12-16)19-10-14-6-8-22(9-7-14)18(24)25-13-15-4-2-1-3-5-15;22-17(16-11-19-13-25-16)20-10-14-6-8-21(9-7-14)18(23)24-12-15-4-2-1-3-5-15;22-17(16-12-25-13-20-16)19-10-14-6-8-21(9-7-14)18(23)24-11-15-4-2-1-3-5-15;23-15(14-19-16(24)21-20-14)18-10-12-6-8-22(9-7-12)17(25)26-11-13-4-2-1-3-5-13;23-16(15-19-12-20-21-15)18-10-13-6-8-22(9-7-13)17(24)25-11-14-4-2-1-3-5-14/h1-5,8,11,14-15H,6-7,9-10,12-13H2,(H,20,22);1-6,9,14H,7-8,10-13H2,(H,19,23)(H,20,21);1-5,11-12,14H,6-10,13H2,(H,19,23)(H,20,21);1-5,11,13-14H,6-10,12H2,(H,20,22);1-5,12-14H,6-11H2,(H,19,22);1-5,12H,6-11H2,(H,18,23)(H2,19,20,21,24);1-5,12-13H,6-11H2,(H,18,23)(H,19,20,21)
InChIKeyNKSXNEMSYIMKLL-UHFFFAOYSA-N
MW2464.94 g/mol
LogP16.21
Rot. Bonds35

About benzyl 4-[[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(thiophene-3-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-1,2,4-triazole-5-carbonylamino)methyl]piperidine-1-carboxylate

benzyl 4-[[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(thiophene-3-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-1,2,4-triazole-5-carbonylamino)methyl]piperidine-1-carboxylate (PubChem CID 159808713) has the molecular formula C125H150N26O22S3 and a molecular weight of 2464.94 g/mol. Its IUPAC name is benzyl 4-[[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(thiophene-3-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-1,2,4-triazole-5-carbonylamino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(thiophene-3-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-1,2,4-triazole-5-carbonylamino)methyl]piperidine-1-carboxylate
PubChem CID159808713
Molecular FormulaC125H150N26O22S3
Molecular Weight2464.94 g/mol
Exact Mass2463.06
IUPAC Namebenzyl 4-[[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(thiophene-3-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-1,2,4-triazole-5-carbonylamino)methyl]piperidine-1-carboxylate
SMILESO=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1ccn[nH]1.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1ccsc1.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1cn[nH]c1.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1cncs1.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1cscn1.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1n[nH]c(=O)[nH]1.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1ncn[nH]1
InChIInChI=1S/C19H22N2O3S.2C18H22N4O3.2C18H21N3O3S.C17H21N5O4.C17H21N5O3/c22-18(17-8-11-25-14-17)20-12-15-6-9-21(10-7-15)19(23)24-13-16-4-2-1-3-5-16;23-17(16-6-9-20-21-16)19-12-14-7-10-22(11-8-14)18(24)25-13-15-4-2-1-3-5-15;23-17(16-11-20-21-12-16)19-10-14-6-8-22(9-7-14)18(24)25-13-15-4-2-1-3-5-15;22-17(16-11-19-13-25-16)20-10-14-6-8-21(9-7-14)18(23)24-12-15-4-2-1-3-5-15;22-17(16-12-25-13-20-16)19-10-14-6-8-21(9-7-14)18(23)24-11-15-4-2-1-3-5-15;23-15(14-19-16(24)21-20-14)18-10-12-6-8-22(9-7-12)17(25)26-11-13-4-2-1-3-5-13;23-16(15-19-12-20-21-15)18-10-13-6-8-22(9-7-13)17(24)25-11-14-4-2-1-3-5-14/h1-5,8,11,14-15H,6-7,9-10,12-13H2,(H,20,22);1-6,9,14H,7-8,10-13H2,(H,19,23)(H,20,21);1-5,11-12,14H,6-10,13H2,(H,19,23)(H,20,21);1-5,11,13-14H,6-10,12H2,(H,20,22);1-5,12-14H,6-11H2,(H,19,22);1-5,12H,6-11H2,(H,18,23)(H2,19,20,21,24);1-5,12-13H,6-11H2,(H,18,23)(H,19,20,21)
InChIKeyNKSXNEMSYIMKLL-UHFFFAOYSA-N
XLogP16.21
TPSA596.73 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds35
Heavy Atoms176
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002464.94
LogP ≤ 516.21
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl 4-[[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(thiophene-3-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-1,2,4-triazole-5-carbonylamino)methyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(thiophene-3-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-1,2,4-triazole-5-carbonylamino)methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 4-[[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(thiophene-3-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-1,2,4-triazole-5-carbonylamino)methyl]piperidine-1-carboxylate (CID 159808713) is benzyl 4-[[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(thiophene-3-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-1,2,4-triazole-5-carbonylamino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(thiophene-3-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-1,2,4-triazole-5-carbonylamino)methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(thiophene-3-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-1,2,4-triazole-5-carbonylamino)methyl]piperidine-1-carboxylate is O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1ccn[nH]1.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1ccsc1.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1cn[nH]c1.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1cncs1.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1cscn1.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1n[nH]c(=O)[nH]1.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1ncn[nH]1.
What is the InChIKey of benzyl 4-[[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(thiophene-3-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-1,2,4-triazole-5-carbonylamino)methyl]piperidine-1-carboxylate?
The InChIKey is NKSXNEMSYIMKLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3S.2C18H22N4O3.2C18H21N3O3S.C17H21N5O4.C17H21N5O3/c22-18(17-8-11-25-14-17)20-12-15-6-9-21(10-7-15)19(23)24-13-16-4-2-1-3-5-16;23-17(16-6-9-20-21-16)19-12-14-7-10-22(11-8-14)18(24)25-13-15-4-2-1-3-5-15;23-17(16-11-20-21-12-16)19-10-14-6-8-22(9-7-14)18(24)25-13-15-4-2-1-3-5-15;22-17(16-11-19-13-25-16)20-10-14-6-8-21(9-7-14)18(23)24-12-15-4-2-1-3-5-15;22-17(16-12-25-13-20-16)19-10-14-6-8-21(9-7-14)18(23)24-11-15-4-2-1-3-5-15;23-15(14-19-16(24)21-20-14)18-10-12-6-8-22(9-7-12)17(25)26-11-13-4-2-1-3-5-13;23-16(15-19-12-20-21-15)18-10-13-6-8-22(9-7-13)17(24)25-11-14-4-2-1-3-5-14/h1-5,8,11,14-15H,6-7,9-10,12-13H2,(H,20,22);1-6,9,14H,7-8,10-13H2,(H,19,23)(H,20,21);1-5,11-12,14H,6-10,13H2,(H,19,23)(H,20,21);1-5,11,13-14H,6-10,12H2,(H,20,22);1-5,12-14H,6-11H2,(H,19,22);1-5,12H,6-11H2,(H,18,23)(H2,19,20,21,24);1-5,12-13H,6-11H2,(H,18,23)(H,19,20,21).
What are the key properties of benzyl 4-[[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(thiophene-3-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-1,2,4-triazole-5-carbonylamino)methyl]piperidine-1-carboxylate?
benzyl 4-[[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(thiophene-3-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-1,2,4-triazole-5-carbonylamino)methyl]piperidine-1-carboxylate has a molecular weight of 2464.94 g/mol, XLogP of 16.21, 35 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[[(5-oxo-1,4-dihydro-1,2,4-triazole-3-carbonyl)amino]methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-pyrazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-4-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1,3-thiazole-5-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(thiophene-3-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(1H-1,2,4-triazole-5-carbonylamino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 159808713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).