N-tert-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide

C13H16ClN3OS — CID 2096673

IUPACN-tert-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C13H16ClN3OS/c1-13(2,3)17-11(18)7-19-12-15-9-5-4-8(14)6-10(9)16-12/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyQNQNNZWWZJHIBY-UHFFFAOYSA-N
MW297.81 g/mol
LogP3.22
Rot. Bonds3

About N-tert-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide

N-tert-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide (PubChem CID 2096673) has the molecular formula C13H16ClN3OS and a molecular weight of 297.81 g/mol. Its IUPAC name is N-tert-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
PubChem CID2096673
Molecular FormulaC13H16ClN3OS
Molecular Weight297.81 g/mol
Exact Mass297.07
IUPAC NameN-tert-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
SMILESCC(C)(C)NC(=O)CSc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C13H16ClN3OS/c1-13(2,3)17-11(18)7-19-12-15-9-5-4-8(14)6-10(9)16-12/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyQNQNNZWWZJHIBY-UHFFFAOYSA-N
XLogP3.22
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.81
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(1R)-1-phenylethyl]acetamide
CID 2085290
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cyclopropylacetamide
CID 2651947
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 2650215
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(propylcarbamoyl)acetamide
CID 5134379
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 2084598
N-(3-acetylphenyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 2618184
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[1-(2-methylphenyl)ethyl]acetamide
CID 71905305
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-[(1S)-1-(furan-2-yl)ethyl]acetamide
CID 41036687
2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]-N-cycloheptylacetamide
CID 2086667
2-[[2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]-N-(2,4,6-trimethylphenyl)acetamide
CID 7246755
N-(5-bromo-2-pyridinyl)-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 6498506
2,2-dimethyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]propanamide
CID 2443532

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The IUPAC name of N-tert-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide (CID 2096673) is N-tert-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-tert-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide is CC(C)(C)NC(=O)CSc1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of N-tert-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide?
The InChIKey is QNQNNZWWZJHIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3OS/c1-13(2,3)17-11(18)7-19-12-15-9-5-4-8(14)6-10(9)16-12/h4-6H,7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of N-tert-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide?
N-tert-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide has a molecular weight of 297.81 g/mol, XLogP of 3.22, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[(6-chloro-1H-benzimidazol-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 2096673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).