N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide

C19H21N3O2S — CID 18116511

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c(C)s1
InChIInChI=1S/C19H21N3O2S/c1-11-10-14(13(3)25-11)17(23)8-9-18(24)20-12(2)19-21-15-6-4-5-7-16(15)22-19/h4-7,10,12H,8-9H2,1-3H3,(H,20,24)(H,21,22)/t12-/m0/s1
InChIKeyYQOIZUPZZHOWRX-LBPRGKRZSA-N
MW355.46 g/mol
LogP4.08
Rot. Bonds6

About N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide (PubChem CID 18116511) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
PubChem CID18116511
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide
SMILESCc1cc(C(=O)CCC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c(C)s1
InChIInChI=1S/C19H21N3O2S/c1-11-10-14(13(3)25-11)17(23)8-9-18(24)20-12(2)19-21-15-6-4-5-7-16(15)22-19/h4-7,10,12H,8-9H2,1-3H3,(H,20,24)(H,21,22)/t12-/m0/s1
InChIKeyYQOIZUPZZHOWRX-LBPRGKRZSA-N
XLogP4.08
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.08
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
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-methoxyacetamide
CID 3237629
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]acetamide
CID 3149717
N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-2-methylpropanamide
CID 7060732
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-(3-methylphenoxy)butanamide
CID 46601910
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-[(2,4-dimethylphenyl)sulfonylamino]propanamide
CID 25356175
(3R)-N-[(1R)-1-(1H-benzimidazol-2-yl)ethyl]-3-phenylbutanamide
CID 41083085
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]-2-(4-bromophenyl)acetamide
CID 18116415
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-(2,6-dimethylphenoxy)acetamide
CID 73419908

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide (CID 18116511) is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide is Cc1cc(C(=O)CCC(=O)N[C@@H](C)c2nc3ccccc3[nH]2)c(C)s1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
The InChIKey is YQOIZUPZZHOWRX-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-11-10-14(13(3)25-11)17(23)8-9-18(24)20-12(2)19-21-15-6-4-5-7-16(15)22-19/h4-7,10,12H,8-9H2,1-3H3,(H,20,24)(H,21,22)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide has a molecular weight of 355.46 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-4-(2,5-dimethylthiophen-3-yl)-4-oxobutanamide is sourced from PubChem (CID 18116511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).