N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide

C17H17BrN4O2S — CID 52671396

IUPACN-[2-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
SMILESC[C@@H](NC(=O)CN(C)C(=O)c1ccc(Br)s1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H17BrN4O2S/c1-10(16-20-11-5-3-4-6-12(11)21-16)19-15(23)9-22(2)17(24)13-7-8-14(18)25-13/h3-8,10H,9H2,1-2H3,(H,19,23)(H,20,21)/t10-/m1/s1
InChIKeyXGZDHTMEVMUNQA-SNVBAGLBSA-N
MW421.32 g/mol
LogP3.34
Rot. Bonds5

About N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide

N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide (PubChem CID 52671396) has the molecular formula C17H17BrN4O2S and a molecular weight of 421.32 g/mol. Its IUPAC name is N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide.

Molecular Properties

Compound NameN-[2-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
PubChem CID52671396
Molecular FormulaC17H17BrN4O2S
Molecular Weight421.32 g/mol
Exact Mass420.03
IUPAC NameN-[2-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide
SMILESC[C@@H](NC(=O)CN(C)C(=O)c1ccc(Br)s1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H17BrN4O2S/c1-10(16-20-11-5-3-4-6-12(11)21-16)19-15(23)9-22(2)17(24)13-7-8-14(18)25-13/h3-8,10H,9H2,1-2H3,(H,19,23)(H,20,21)/t10-/m1/s1
InChIKeyXGZDHTMEVMUNQA-SNVBAGLBSA-N
XLogP3.34
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.32
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 751231
2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-4-methylpentanoic acid
CID 119188632
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-(4-bromophenyl)acetamide
CID 18116415
N-[1-(1H-benzimidazol-2-yl)ethyl]-5-bromo-4-methylthiophene-2-carboxamide
CID 79937377
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-methoxyacetamide
CID 3237629
N-[3-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 18116431
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 18116511
N-[1-(1H-benzimidazol-2-yl)ethyl]acetamide
CID 3149717
(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-phenylbutanamide
CID 41083085
2-[[2-[(5-bromothiophene-2-carbonyl)-methylamino]acetyl]amino]-3-methylpentanoic acid
CID 119212149
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide
CID 7060732
N-[1-(1H-benzimidazol-2-yl)ethyl]-5-bromo-2-chlorobenzamide
CID 78806072

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide?
The IUPAC name of N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide (CID 52671396) is N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide.
What is the SMILES notation for N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide?
The canonical SMILES for N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide is C[C@@H](NC(=O)CN(C)C(=O)c1ccc(Br)s1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide?
The InChIKey is XGZDHTMEVMUNQA-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H17BrN4O2S/c1-10(16-20-11-5-3-4-6-12(11)21-16)19-15(23)9-22(2)17(24)13-7-8-14(18)25-13/h3-8,10H,9H2,1-2H3,(H,19,23)(H,20,21)/t10-/m1/s1.
What are the key properties of N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide?
N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide has a molecular weight of 421.32 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1R)-1-(1H-benzimidazol-2-yl)ethyl]amino]-2-oxoethyl]-5-bromo-N-methylthiophene-2-carboxamide is sourced from PubChem (CID 52671396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).