N-[4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutyl]thiophene-2-carboxamide

C18H16N4O2S — CID 86981761

IUPACN-[4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutyl]thiophene-2-carboxamide
SMILESCn1c(C(C#N)C(=O)CCNC(=O)c2cccs2)nc2ccccc21
InChIInChI=1S/C18H16N4O2S/c1-22-14-6-3-2-5-13(14)21-17(22)12(11-19)15(23)8-9-20-18(24)16-7-4-10-25-16/h2-7,10,12H,8-9H2,1H3,(H,20,24)
InChIKeyLYWQQLCCTGBRSK-UHFFFAOYSA-N
MW352.42 g/mol
LogP2.63
Rot. Bonds6

About N-[4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutyl]thiophene-2-carboxamide

N-[4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutyl]thiophene-2-carboxamide (PubChem CID 86981761) has the molecular formula C18H16N4O2S and a molecular weight of 352.42 g/mol. Its IUPAC name is N-[4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutyl]thiophene-2-carboxamide
PubChem CID86981761
Molecular FormulaC18H16N4O2S
Molecular Weight352.42 g/mol
Exact Mass352.10
IUPAC NameN-[4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutyl]thiophene-2-carboxamide
SMILESCn1c(C(C#N)C(=O)CCNC(=O)c2cccs2)nc2ccccc21
InChIInChI=1S/C18H16N4O2S/c1-22-14-6-3-2-5-13(14)21-17(22)12(11-19)15(23)8-9-20-18(24)16-7-4-10-25-16/h2-7,10,12H,8-9H2,1H3,(H,20,24)
InChIKeyLYWQQLCCTGBRSK-UHFFFAOYSA-N
XLogP2.63
TPSA87.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.42
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-ethylsulfanyl-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile
CID 87011599
N-[3-[[(2S)-2-[1-(difluoromethyl)benzimidazol-2-yl]propyl]amino]-3-oxopropyl]thiophene-2-carboxamide
CID 25388372
N-[2-(1-propylbenzimidazol-2-yl)ethyl]thiophene-2-carboxamide
CID 751300
2-(1-methylbenzimidazol-2-yl)-6-(2-methylphenoxy)-3-oxohexanenitrile
CID 78869234
N-[(1S)-1-(1-ethylbenzimidazol-2-yl)ethyl]thiophene-2-carboxamide
CID 7025686
N-[1-(1-butylbenzimidazol-2-yl)ethyl]thiophene-2-carboxamide
CID 3243597
N-[2-(benzimidazol-1-yl)ethyl]thiophene-2-carboxamide
CID 51091236
N-[3-(1-dodecylbenzimidazol-2-yl)propyl]thiophene-2-carboxamide
CID 16982052
N-[5-(1-heptylbenzimidazol-2-yl)pentyl]thiophene-2-carboxamide
CID 16994788
3-[2-cyano-2-(1-methylbenzimidazol-2-yl)acetyl]-N-methylbenzamide
CID 71869463
N-[[2-(1-methylbenzimidazol-2-yl)-1-phenylethylidene]amino]thiophene-2-carboxamide
CID 4838698
5-(2,3-dihydro-1H-inden-5-ylsulfonyl)-2-(1-methylbenzimidazol-2-yl)-3-oxopentanenitrile
CID 78894785

Frequently Asked Questions

What is the IUPAC name of N-[4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutyl]thiophene-2-carboxamide (CID 86981761) is N-[4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutyl]thiophene-2-carboxamide is Cn1c(C(C#N)C(=O)CCNC(=O)c2cccs2)nc2ccccc21.
What is the InChIKey of N-[4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutyl]thiophene-2-carboxamide?
The InChIKey is LYWQQLCCTGBRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O2S/c1-22-14-6-3-2-5-13(14)21-17(22)12(11-19)15(23)8-9-20-18(24)16-7-4-10-25-16/h2-7,10,12H,8-9H2,1H3,(H,20,24).
What are the key properties of N-[4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutyl]thiophene-2-carboxamide?
N-[4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutyl]thiophene-2-carboxamide has a molecular weight of 352.42 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-cyano-4-(1-methylbenzimidazol-2-yl)-3-oxobutyl]thiophene-2-carboxamide is sourced from PubChem (CID 86981761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).