[4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

C25H27N3OS — CID 32932886

IUPAC[4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(CSc2nc3c(n2-c2ccccc2)CCCC3)cc1)N1CCCC1
InChIInChI=1S/C25H27N3OS/c29-24(27-16-6-7-17-27)20-14-12-19(13-15-20)18-30-25-26-22-10-4-5-11-23(22)28(25)21-8-2-1-3-9-21/h1-3,8-9,12-15H,4-7,10-11,16-18H2
InChIKeyDYSKKKMMSUYZQJ-UHFFFAOYSA-N
MW417.58 g/mol
LogP5.28
Rot. Bonds5

About [4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 32932886) has the molecular formula C25H27N3OS and a molecular weight of 417.58 g/mol. Its IUPAC name is [4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID32932886
Molecular FormulaC25H27N3OS
Molecular Weight417.58 g/mol
Exact Mass417.19
IUPAC Name[4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(CSc2nc3c(n2-c2ccccc2)CCCC3)cc1)N1CCCC1
InChIInChI=1S/C25H27N3OS/c29-24(27-16-6-7-17-27)20-14-12-19(13-15-20)18-30-25-26-22-10-4-5-11-23(22)28(25)21-8-2-1-3-9-21/h1-3,8-9,12-15H,4-7,10-11,16-18H2
InChIKeyDYSKKKMMSUYZQJ-UHFFFAOYSA-N
XLogP5.28
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.58
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-[[4-(4-fluorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32970844
1-(5-phenyl-3,4-dihydropyrazol-2-yl)-2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanyl]ethanone
CID 29458712
2-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]imidazo[1,2-a]pyridine
CID 112787271
phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone
CID 112792143
[4-[(1-methyltetrazol-5-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32970583
[4-(1,3-benzoxazol-2-ylsulfanylmethyl)phenyl]-pyrrolidin-1-ylmethanone
CID 32970266
3-(3-hydroxypropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32974053
1,4-diazepan-1-yl-[4-(phenylsulfanylmethyl)phenyl]methanone;hydrochloride
CID 119418401
3-(3-phenylpropyl)-2-[[4-(pyrrolidine-1-carbonyl)phenyl]methylsulfanyl]quinazolin-4-one
CID 32974559
[4-[[5-(4-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone
CID 32971146
[4-[(3-benzylimidazo[4,5-b]pyridin-2-yl)sulfanylmethyl]phenyl]-piperidin-1-ylmethanone;oxalic acid
CID 146052871
3-methyl-7-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 8002302

Frequently Asked Questions

What is the IUPAC name of [4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone (CID 32932886) is [4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(CSc2nc3c(n2-c2ccccc2)CCCC3)cc1)N1CCCC1.
What is the InChIKey of [4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is DYSKKKMMSUYZQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3OS/c29-24(27-16-6-7-17-27)20-14-12-19(13-15-20)18-30-25-26-22-10-4-5-11-23(22)28(25)21-8-2-1-3-9-21/h1-3,8-9,12-15H,4-7,10-11,16-18H2.
What are the key properties of [4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 417.58 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-phenyl-4,5,6,7-tetrahydrobenzimidazol-2-yl)sulfanylmethyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 32932886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).