5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile

C18H22N4S — CID 128979025

IUPAC5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile
SMILESCn1c(C2CCCN2Cc2ccc(C#N)s2)nc2c1CCCC2
InChIInChI=1S/C18H22N4S/c1-21-16-6-3-2-5-15(16)20-18(21)17-7-4-10-22(17)12-14-9-8-13(11-19)23-14/h8-9,17H,2-7,10,12H2,1H3
InChIKeyMNQMGVPJFRXMIY-UHFFFAOYSA-N
MW326.47 g/mol
LogP3.57
Rot. Bonds3

About 5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile

5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile (PubChem CID 128979025) has the molecular formula C18H22N4S and a molecular weight of 326.47 g/mol. Its IUPAC name is 5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile
PubChem CID128979025
Molecular FormulaC18H22N4S
Molecular Weight326.47 g/mol
Exact Mass326.16
IUPAC Name5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile
SMILESCn1c(C2CCCN2Cc2ccc(C#N)s2)nc2c1CCCC2
InChIInChI=1S/C18H22N4S/c1-21-16-6-3-2-5-15(16)20-18(21)17-7-4-10-22(17)12-14-9-8-13(11-19)23-14/h8-9,17H,2-7,10,12H2,1H3
InChIKeyMNQMGVPJFRXMIY-UHFFFAOYSA-N
XLogP3.57
TPSA44.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.47
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-methyl-5-[[(2R)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 129475472
2-[(2S)-1-(furan-2-ylmethyl)pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 129475019
2-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-thiazole
CID 128978977
1-methyl-2-[1-[(1-methylpyrrol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
CID 128978934
1-methyl-2-[1-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
CID 128978946
2-[[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,3-benzoxazole
CID 129334462
3-cyclopentyl-5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 128981085
3-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]-1,4-dihydro-1,2,4-triazol-5-one
CID 154737174
1-methyl-2-[1-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
CID 127975036
4-[(2S)-2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]benzonitrile
CID 129476692
2-[1-[(4,5-dicyclopropyl-1,2,4-triazol-3-yl)methyl]pyrrolidin-2-yl]-1-methyl-4,5,6,7-tetrahydrobenzimidazole
CID 128981084
1-methyl-2-[1-[(5-methyl-1H-pyrazol-4-yl)methyl]pyrrolidin-2-yl]-4,5,6,7-tetrahydrobenzimidazole
CID 128973852

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile (CID 128979025) is 5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile is Cn1c(C2CCCN2Cc2ccc(C#N)s2)nc2c1CCCC2.
What is the InChIKey of 5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile?
The InChIKey is MNQMGVPJFRXMIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4S/c1-21-16-6-3-2-5-15(16)20-18(21)17-7-4-10-22(17)12-14-9-8-13(11-19)23-14/h8-9,17H,2-7,10,12H2,1H3.
What are the key properties of 5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile?
5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile has a molecular weight of 326.47 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(1-methyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)pyrrolidin-1-yl]methyl]thiophene-2-carbonitrile is sourced from PubChem (CID 128979025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).