tert-butyl 4-[cyclopropyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]piperidine-1-carboxylate

C23H31N5O3 — CID 73387822

IUPACtert-butyl 4-[cyclopropyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]piperidine-1-carboxylate
SMILESCn1cnc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)n1
InChIInChI=1S/C23H31N5O3/c1-23(2,3)31-22(30)27-13-11-19(12-14-27)28(18-9-10-18)21(29)17-7-5-16(6-8-17)20-24-15-26(4)25-20/h5-8,15,18-19H,9-14H2,1-4H3
InChIKeyMNCAGDXONGKMEO-UHFFFAOYSA-N
MW425.53 g/mol
LogP3.49
Rot. Bonds4

About tert-butyl 4-[cyclopropyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]piperidine-1-carboxylate

tert-butyl 4-[cyclopropyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]piperidine-1-carboxylate (PubChem CID 73387822) has the molecular formula C23H31N5O3 and a molecular weight of 425.53 g/mol. Its IUPAC name is tert-butyl 4-[cyclopropyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[cyclopropyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]piperidine-1-carboxylate
PubChem CID73387822
Molecular FormulaC23H31N5O3
Molecular Weight425.53 g/mol
Exact Mass425.24
IUPAC Nametert-butyl 4-[cyclopropyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]piperidine-1-carboxylate
SMILESCn1cnc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)n1
InChIInChI=1S/C23H31N5O3/c1-23(2,3)31-22(30)27-13-11-19(12-14-27)28(18-9-10-18)21(29)17-7-5-16(6-8-17)20-24-15-26(4)25-20/h5-8,15,18-19H,9-14H2,1-4H3
InChIKeyMNCAGDXONGKMEO-UHFFFAOYSA-N
XLogP3.49
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[cyclopropyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[cyclopropyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[cyclopropyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]piperidine-1-carboxylate (CID 73387822) is tert-butyl 4-[cyclopropyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[cyclopropyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[cyclopropyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]piperidine-1-carboxylate is Cn1cnc(-c2ccc(C(=O)N(C3CC3)C3CCN(C(=O)OC(C)(C)C)CC3)cc2)n1.
What is the InChIKey of tert-butyl 4-[cyclopropyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]piperidine-1-carboxylate?
The InChIKey is MNCAGDXONGKMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3/c1-23(2,3)31-22(30)27-13-11-19(12-14-27)28(18-9-10-18)21(29)17-7-5-16(6-8-17)20-24-15-26(4)25-20/h5-8,15,18-19H,9-14H2,1-4H3.
What are the key properties of tert-butyl 4-[cyclopropyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]piperidine-1-carboxylate?
tert-butyl 4-[cyclopropyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]piperidine-1-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[cyclopropyl-[4-(1-methyl-1,2,4-triazol-3-yl)benzoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 73387822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).