benzyl 4-[(1,3-benzothiazole-2-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(7H-purine-6-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-7H-purine-6-carboxamide

C105H118N24O15S3 — CID 159765314

IUPACbenzyl 4-[(1,3-benzothiazole-2-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(7H-purine-6-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-7H-purine-6-carboxamide
SMILESO=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1cnn2cccnc12.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1nc2ccccc2s1.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1ncnc2nc[nH]c12.O=C(NCC1CCN(S(=O)(=O)CCc2ccccc2)CC1)c1ccc2nc[nH]c2c1.O=C(NCC1CCN(S(=O)(=O)CCc2ccccc2)CC1)c1ncnc2nc[nH]c12
InChIInChI=1S/C22H26N4O3S.C22H23N3O3S.C21H23N5O3.C20H24N6O3S.C20H22N6O3/c27-22(19-6-7-20-21(14-19)25-16-24-20)23-15-18-8-11-26(12-9-18)30(28,29)13-10-17-4-2-1-3-5-17;26-20(21-24-18-8-4-5-9-19(18)29-21)23-14-16-10-12-25(13-11-16)22(27)28-15-17-6-2-1-3-7-17;27-20(18-14-24-26-10-4-9-22-19(18)26)23-13-16-7-11-25(12-8-16)21(28)29-15-17-5-2-1-3-6-17;27-20(18-17-19(24-13-22-17)25-14-23-18)21-12-16-6-9-26(10-7-16)30(28,29)11-8-15-4-2-1-3-5-15;27-19(17-16-18(24-12-22-16)25-13-23-17)21-10-14-6-8-26(9-7-14)20(28)29-11-15-4-2-1-3-5-15/h1-7,14,16,18H,8-13,15H2,(H,23,27)(H,24,25);1-9,16H,10-15H2,(H,23,26);1-6,9-10,14,16H,7-8,11-13,15H2,(H,23,27);1-5,13-14,16H,6-12H2,(H,21,27)(H,22,23,24,25);1-5,12-14H,6-11H2,(H,21,27)(H,22,23,24,25)
InChIKeyNFKOTPUBRIUOJW-UHFFFAOYSA-N
MW2052.45 g/mol
LogP12.66
Rot. Bonds29

About benzyl 4-[(1,3-benzothiazole-2-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(7H-purine-6-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-7H-purine-6-carboxamide

benzyl 4-[(1,3-benzothiazole-2-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(7H-purine-6-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-7H-purine-6-carboxamide (PubChem CID 159765314) has the molecular formula C105H118N24O15S3 and a molecular weight of 2052.45 g/mol. Its IUPAC name is benzyl 4-[(1,3-benzothiazole-2-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(7H-purine-6-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-7H-purine-6-carboxamide.

Molecular Properties

Compound Namebenzyl 4-[(1,3-benzothiazole-2-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(7H-purine-6-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-7H-purine-6-carboxamide
PubChem CID159765314
Molecular FormulaC105H118N24O15S3
Molecular Weight2052.45 g/mol
Exact Mass2050.84
IUPAC Namebenzyl 4-[(1,3-benzothiazole-2-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(7H-purine-6-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-7H-purine-6-carboxamide
SMILESO=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1cnn2cccnc12.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1nc2ccccc2s1.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1ncnc2nc[nH]c12.O=C(NCC1CCN(S(=O)(=O)CCc2ccccc2)CC1)c1ccc2nc[nH]c2c1.O=C(NCC1CCN(S(=O)(=O)CCc2ccccc2)CC1)c1ncnc2nc[nH]c12
InChIInChI=1S/C22H26N4O3S.C22H23N3O3S.C21H23N5O3.C20H24N6O3S.C20H22N6O3/c27-22(19-6-7-20-21(14-19)25-16-24-20)23-15-18-8-11-26(12-9-18)30(28,29)13-10-17-4-2-1-3-5-17;26-20(21-24-18-8-4-5-9-19(18)29-21)23-14-16-10-12-25(13-11-16)22(27)28-15-17-6-2-1-3-7-17;27-20(18-14-24-26-10-4-9-22-19(18)26)23-13-16-7-11-25(12-8-16)21(28)29-15-17-5-2-1-3-6-17;27-20(18-17-19(24-13-22-17)25-14-23-18)21-12-16-6-9-26(10-7-16)30(28,29)11-8-15-4-2-1-3-5-15;27-19(17-16-18(24-12-22-16)25-13-23-17)21-10-14-6-8-26(9-7-14)20(28)29-11-15-4-2-1-3-5-15/h1-7,14,16,18H,8-13,15H2,(H,23,27)(H,24,25);1-9,16H,10-15H2,(H,23,26);1-6,9-10,14,16H,7-8,11-13,15H2,(H,23,27);1-5,13-14,16H,6-12H2,(H,21,27)(H,22,23,24,25);1-5,12-14H,6-11H2,(H,21,27)(H,22,23,24,25)
InChIKeyNFKOTPUBRIUOJW-UHFFFAOYSA-N
XLogP12.66
TPSA489.56 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds29
Heavy Atoms147
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002052.45
LogP ≤ 512.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze benzyl 4-[(1,3-benzothiazole-2-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(7H-purine-6-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-7H-purine-6-carboxamide with MolForge

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Related Compounds

benzyl 4-[(1H-indole-5-carbonylamino)methyl]piperidine-1-carboxylate
CID 58933443
benzyl 4-[[(3-methylimidazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate;3-methyl-N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]imidazole-4-carboxamide;(4-methylphenyl)methyl 4-[[(3-methylimidazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 157279730
benzyl 4-[[(5-methyl-1H-imidazole-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 10132923
N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]pyrimidine-5-carboxamide
CID 58933781
benzyl 3-[(7H-purin-6-ylamino)methyl]pyrrolidine-1-carboxylate
CID 23577264
3H-benzimidazol-5-yl-[4-(2-phenylethylsulfonyl)piperazin-1-yl]methanone
CID 110347120
benzyl 4-[[(4-phenyl-1,3-thiazole-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933656
benzyl 4-[[[2-(cyclobutylamino)pyridine-4-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 59074849
benzyl 4-[(pyridazine-4-carbonylamino)methyl]piperidine-1-carboxylate
CID 58933452
N-[[1-(dimethylsulfamoyl)piperidin-4-yl]methyl]-1,3-benzothiazole-2-carboxamide
CID 122161792
benzyl 4-[[(5-hydroxypyrimidine-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933592
benzyl 4-[[(3-bromopyridine-4-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 58933764

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(1,3-benzothiazole-2-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(7H-purine-6-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-7H-purine-6-carboxamide?
The IUPAC name of benzyl 4-[(1,3-benzothiazole-2-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(7H-purine-6-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-7H-purine-6-carboxamide (CID 159765314) is benzyl 4-[(1,3-benzothiazole-2-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(7H-purine-6-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-7H-purine-6-carboxamide.
What is the SMILES notation for benzyl 4-[(1,3-benzothiazole-2-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(7H-purine-6-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-7H-purine-6-carboxamide?
The canonical SMILES for benzyl 4-[(1,3-benzothiazole-2-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(7H-purine-6-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-7H-purine-6-carboxamide is O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1cnn2cccnc12.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1nc2ccccc2s1.O=C(NCC1CCN(C(=O)OCc2ccccc2)CC1)c1ncnc2nc[nH]c12.O=C(NCC1CCN(S(=O)(=O)CCc2ccccc2)CC1)c1ccc2nc[nH]c2c1.O=C(NCC1CCN(S(=O)(=O)CCc2ccccc2)CC1)c1ncnc2nc[nH]c12.
What is the InChIKey of benzyl 4-[(1,3-benzothiazole-2-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(7H-purine-6-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-7H-purine-6-carboxamide?
The InChIKey is NFKOTPUBRIUOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S.C22H23N3O3S.C21H23N5O3.C20H24N6O3S.C20H22N6O3/c27-22(19-6-7-20-21(14-19)25-16-24-20)23-15-18-8-11-26(12-9-18)30(28,29)13-10-17-4-2-1-3-5-17;26-20(21-24-18-8-4-5-9-19(18)29-21)23-14-16-10-12-25(13-11-16)22(27)28-15-17-6-2-1-3-7-17;27-20(18-14-24-26-10-4-9-22-19(18)26)23-13-16-7-11-25(12-8-16)21(28)29-15-17-5-2-1-3-6-17;27-20(18-17-19(24-13-22-17)25-14-23-18)21-12-16-6-9-26(10-7-16)30(28,29)11-8-15-4-2-1-3-5-15;27-19(17-16-18(24-12-22-16)25-13-23-17)21-10-14-6-8-26(9-7-14)20(28)29-11-15-4-2-1-3-5-15/h1-7,14,16,18H,8-13,15H2,(H,23,27)(H,24,25);1-9,16H,10-15H2,(H,23,26);1-6,9-10,14,16H,7-8,11-13,15H2,(H,23,27);1-5,13-14,16H,6-12H2,(H,21,27)(H,22,23,24,25);1-5,12-14H,6-11H2,(H,21,27)(H,22,23,24,25).
What are the key properties of benzyl 4-[(1,3-benzothiazole-2-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(7H-purine-6-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-7H-purine-6-carboxamide?
benzyl 4-[(1,3-benzothiazole-2-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(7H-purine-6-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-7H-purine-6-carboxamide has a molecular weight of 2052.45 g/mol, XLogP of 12.66, 29 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(1,3-benzothiazole-2-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(7H-purine-6-carbonylamino)methyl]piperidine-1-carboxylate;benzyl 4-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]piperidine-1-carboxylate;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-3H-benzimidazole-5-carboxamide;N-[[1-(2-phenylethylsulfonyl)piperidin-4-yl]methyl]-7H-purine-6-carboxamide is sourced from PubChem (CID 159765314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).