tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-carbamoyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-cyano-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate

C52H56N14O7S2 — CID 162202563

IUPACtert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-carbamoyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-cyano-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1nc(C(=O)NCc2ccc(C#N)nc2)cs1)Cc1nc2ccccc2[nH]1.CC(C)(C)OC(=O)N(CCc1nc(C(=O)NCc2ccc(C(N)=O)nc2)cs1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C26H29N7O4S.C26H27N7O3S/c1-26(2,3)37-25(36)33(14-21-30-17-6-4-5-7-18(17)31-21)11-10-22-32-20(15-38-22)24(35)29-13-16-8-9-19(23(27)34)28-12-16;1-26(2,3)36-25(35)33(15-22-30-19-6-4-5-7-20(19)31-22)11-10-23-32-21(16-37-23)24(34)29-14-17-8-9-18(12-27)28-13-17/h4-9,12,15H,10-11,13-14H2,1-3H3,(H2,27,34)(H,29,35)(H,30,31);4-9,13,16H,10-11,14-15H2,1-3H3,(H,29,34)(H,30,31)
InChIKeyZRTXPJQRHDYBHI-UHFFFAOYSA-N
MW1053.24 g/mol
LogP7.62
Rot. Bonds17

About tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-carbamoyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-cyano-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate

tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-carbamoyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-cyano-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate (PubChem CID 162202563) has the molecular formula C52H56N14O7S2 and a molecular weight of 1053.24 g/mol. Its IUPAC name is tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-carbamoyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-cyano-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-carbamoyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-cyano-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
PubChem CID162202563
Molecular FormulaC52H56N14O7S2
Molecular Weight1053.24 g/mol
Exact Mass1052.39
IUPAC Nametert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-carbamoyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-cyano-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCC(C)(C)OC(=O)N(CCc1nc(C(=O)NCc2ccc(C#N)nc2)cs1)Cc1nc2ccccc2[nH]1.CC(C)(C)OC(=O)N(CCc1nc(C(=O)NCc2ccc(C(N)=O)nc2)cs1)Cc1nc2ccccc2[nH]1
InChIInChI=1S/C26H29N7O4S.C26H27N7O3S/c1-26(2,3)37-25(36)33(14-21-30-17-6-4-5-7-18(17)31-21)11-10-22-32-20(15-38-22)24(35)29-13-16-8-9-19(23(27)34)28-12-16;1-26(2,3)36-25(35)33(15-22-30-19-6-4-5-7-20(19)31-22)11-10-23-32-21(16-37-23)24(34)29-14-17-8-9-18(12-27)28-13-17/h4-9,12,15H,10-11,13-14H2,1-3H3,(H2,27,34)(H,29,35)(H,30,31);4-9,13,16H,10-11,14-15H2,1-3H3,(H,29,34)(H,30,31)
InChIKeyZRTXPJQRHDYBHI-UHFFFAOYSA-N
XLogP7.62
TPSA293.08 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds17
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001053.24
LogP ≤ 57.62
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-carbamoyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-cyano-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate 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

2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-carbamoyl-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 129052400
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(5-methyl-2-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 129052784
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(6-cyano-3-pyridinyl)methyl]-1,3-thiazole-4-carboxamide
CID 129066994
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[[6-(dimethylamino)-3-pyridinyl]methyl]-1,3-thiazole-4-carboxamide
CID 129052225
tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-fluoro-4-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052147
tert-butyl N-[2-[4-[(3,5-difluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]-N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]carbamate
CID 129052262
tert-butyl N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052301
tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[[3-(trifluoromethyl)pyridin-2-yl]methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052345
tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]methyl]carbamate
CID 129052360
tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(5-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052494
tert-butyl N-[2-(1H-benzimidazol-2-yl)ethyl]-N-[2-[4-[(3,5-difluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052517
tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[[6-(trifluoromethyl)pyridin-3-yl]methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052543

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-carbamoyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-cyano-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-carbamoyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-cyano-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate (CID 162202563) is tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-carbamoyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-cyano-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-carbamoyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-cyano-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-carbamoyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-cyano-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate is CC(C)(C)OC(=O)N(CCc1nc(C(=O)NCc2ccc(C#N)nc2)cs1)Cc1nc2ccccc2[nH]1.CC(C)(C)OC(=O)N(CCc1nc(C(=O)NCc2ccc(C(N)=O)nc2)cs1)Cc1nc2ccccc2[nH]1.
What is the InChIKey of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-carbamoyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-cyano-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The InChIKey is ZRTXPJQRHDYBHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4S.C26H27N7O3S/c1-26(2,3)37-25(36)33(14-21-30-17-6-4-5-7-18(17)31-21)11-10-22-32-20(15-38-22)24(35)29-13-16-8-9-19(23(27)34)28-12-16;1-26(2,3)36-25(35)33(15-22-30-19-6-4-5-7-20(19)31-22)11-10-23-32-21(16-37-23)24(34)29-14-17-8-9-18(12-27)28-13-17/h4-9,12,15H,10-11,13-14H2,1-3H3,(H2,27,34)(H,29,35)(H,30,31);4-9,13,16H,10-11,14-15H2,1-3H3,(H,29,34)(H,30,31).
What are the key properties of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-carbamoyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-cyano-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-carbamoyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-cyano-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate has a molecular weight of 1053.24 g/mol, XLogP of 7.62, 17 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-carbamoyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate;tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(6-cyano-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 162202563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).