N-[3-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-3-oxopropyl]thiophene-2-carboxamide

C17H18N4O2S — CID 18116431

IUPACN-[3-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-3-oxopropyl]thiophene-2-carboxamide
SMILESC[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H18N4O2S/c1-11(16-20-12-5-2-3-6-13(12)21-16)19-15(22)8-9-18-17(23)14-7-4-10-24-14/h2-7,10-11H,8-9H2,1H3,(H,18,23)(H,19,22)(H,20,21)/t11-/m0/s1
InChIKeyHQNPRFPFRMRUDQ-NSHDSACASA-N
MW342.42 g/mol
LogP2.62
Rot. Bonds6

About N-[3-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-3-oxopropyl]thiophene-2-carboxamide

N-[3-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-3-oxopropyl]thiophene-2-carboxamide (PubChem CID 18116431) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is N-[3-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-3-oxopropyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-3-oxopropyl]thiophene-2-carboxamide
PubChem CID18116431
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC NameN-[3-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-3-oxopropyl]thiophene-2-carboxamide
SMILESC[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1
InChIInChI=1S/C17H18N4O2S/c1-11(16-20-12-5-2-3-6-13(12)21-16)19-15(22)8-9-18-17(23)14-7-4-10-24-14/h2-7,10-11H,8-9H2,1H3,(H,18,23)(H,19,22)(H,20,21)/t11-/m0/s1
InChIKeyHQNPRFPFRMRUDQ-NSHDSACASA-N
XLogP2.62
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[[1-(1H-benzimidazol-2-yl)-2-methylpropyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 51184324
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(thiophen-2-ylsulfonylamino)propanamide
CID 18116342
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]propanamide
CID 751231
N-[3-(3-methylbutan-2-ylamino)-3-oxopropyl]thiophene-2-carboxamide
CID 43043080
N-[1-(1H-benzimidazol-2-yl)ethyl]acetamide
CID 3149717
N-(1H-benzimidazol-2-ylmethyl)thiophene-2-carboxamide
CID 751095
N-[3-[1-(4-bromophenyl)ethylamino]-3-oxopropyl]thiophene-2-carboxamide
CID 18192625
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 18121491
N-[1-(1H-benzimidazol-2-yl)ethyl]-3-(4-methylphenyl)propanamide
CID 73420210
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-methoxyacetamide
CID 3237629
N-[3-[(4-hydroxy-3-methylbutan-2-yl)amino]-3-oxopropyl]thiophene-2-carboxamide
CID 115770942
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
CID 18116511

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-3-oxopropyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-3-oxopropyl]thiophene-2-carboxamide (CID 18116431) is N-[3-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-3-oxopropyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-3-oxopropyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-3-oxopropyl]thiophene-2-carboxamide is C[C@H](NC(=O)CCNC(=O)c1cccs1)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[3-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-3-oxopropyl]thiophene-2-carboxamide?
The InChIKey is HQNPRFPFRMRUDQ-NSHDSACASA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-11(16-20-12-5-2-3-6-13(12)21-16)19-15(22)8-9-18-17(23)14-7-4-10-24-14/h2-7,10-11H,8-9H2,1H3,(H,18,23)(H,19,22)(H,20,21)/t11-/m0/s1.
What are the key properties of N-[3-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-3-oxopropyl]thiophene-2-carboxamide?
N-[3-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-3-oxopropyl]thiophene-2-carboxamide has a molecular weight of 342.42 g/mol, XLogP of 2.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1S)-1-(1H-benzimidazol-2-yl)ethyl]amino]-3-oxopropyl]thiophene-2-carboxamide is sourced from PubChem (CID 18116431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).