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

C27H32N6O3S — CID 129067286

IUPACtert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(4,6-dimethyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCc1cc(C)c(CNC(=O)c2csc(CCN(Cc3nc4ccccc4[nH]3)C(=O)OC(C)(C)C)n2)cn1
InChIInChI=1S/C27H32N6O3S/c1-17-12-18(2)28-13-19(17)14-29-25(34)22-16-37-24(32-22)10-11-33(26(35)36-27(3,4)5)15-23-30-20-8-6-7-9-21(20)31-23/h6-9,12-13,16H,10-11,14-15H2,1-5H3,(H,29,34)(H,30,31)
InChIKeyYUSCYUOHYGZPPC-UHFFFAOYSA-N
MW520.66 g/mol
LogP4.94
Rot. Bonds8

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

tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(4,6-dimethyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate (PubChem CID 129067286) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(4,6-dimethyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(4,6-dimethyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
PubChem CID129067286
Molecular FormulaC27H32N6O3S
Molecular Weight520.66 g/mol
Exact Mass520.23
IUPAC Nametert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(4,6-dimethyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
SMILESCc1cc(C)c(CNC(=O)c2csc(CCN(Cc3nc4ccccc4[nH]3)C(=O)OC(C)(C)C)n2)cn1
InChIInChI=1S/C27H32N6O3S/c1-17-12-18(2)28-13-19(17)14-29-25(34)22-16-37-24(32-22)10-11-33(26(35)36-27(3,4)5)15-23-30-20-8-6-7-9-21(20)31-23/h6-9,12-13,16H,10-11,14-15H2,1-5H3,(H,29,34)(H,30,31)
InChIKeyYUSCYUOHYGZPPC-UHFFFAOYSA-N
XLogP4.94
TPSA113.10 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(4,6-dimethyl-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

tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(3-methyl-4-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052237
tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[benzyl(methyl)carbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052215
tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(1-pyridin-2-ylethylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052234
tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-(5,6,7,8-tetrahydroquinolin-8-ylcarbamoyl)-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052536
tert-butyl N-[3-(1H-benzimidazol-2-yl)propyl]-N-[2-[4-[(3-fluoro-2-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate
CID 129052609
2-[4-(1H-benzimidazol-2-yl)butyl]-N-[[2-(dimethylamino)phenyl]methyl]-1,3-thiazole-4-carboxamide
CID 147616507
2-[4-(1H-benzimidazol-2-yl)butyl]-N-(1H-imidazol-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 157487861
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-piperazin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 163716088
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(2-pyrrolidin-1-ylphenyl)methyl]-1,3-thiazole-4-carboxamide
CID 129052310
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-(pyridin-2-ylmethyl)-1,3-thiazole-4-carboxamide
CID 129067099
tert-butyl N-[2-[1H-benzimidazol-2-ylmethyl(methyl)amino]ethyl]-N-methylcarbamate
CID 54238697
2-[2-(1H-benzimidazol-2-ylmethylamino)ethyl]-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-4-carboxamide
CID 129067232

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(4,6-dimethyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(4,6-dimethyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate (CID 129067286) is tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(4,6-dimethyl-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-[(4,6-dimethyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(4,6-dimethyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate is Cc1cc(C)c(CNC(=O)c2csc(CCN(Cc3nc4ccccc4[nH]3)C(=O)OC(C)(C)C)n2)cn1.
What is the InChIKey of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(4,6-dimethyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
The InChIKey is YUSCYUOHYGZPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-17-12-18(2)28-13-19(17)14-29-25(34)22-16-37-24(32-22)10-11-33(26(35)36-27(3,4)5)15-23-30-20-8-6-7-9-21(20)31-23/h6-9,12-13,16H,10-11,14-15H2,1-5H3,(H,29,34)(H,30,31).
What are the key properties of tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(4,6-dimethyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate?
tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(4,6-dimethyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate has a molecular weight of 520.66 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1H-benzimidazol-2-ylmethyl)-N-[2-[4-[(4,6-dimethyl-3-pyridinyl)methylcarbamoyl]-1,3-thiazol-2-yl]ethyl]carbamate is sourced from PubChem (CID 129067286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).