ethane;[4-[(1-phenylsulfanylbenzimidazol-2-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone

C31H36N4OS — CID 143543936

IUPACethane;[4-[(1-phenylsulfanylbenzimidazol-2-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
SMILESCC.O=C(c1ccc(Cc2nc3ccccc3n2Sc2ccccc2)cc1)N1CCC(N2CCCC2)C1
InChIInChI=1S/C29H30N4OS.C2H6/c34-29(32-19-16-24(21-32)31-17-6-7-18-31)23-14-12-22(13-15-23)20-28-30-26-10-4-5-11-27(26)33(28)35-25-8-2-1-3-9-25;1-2/h1-5,8-15,24H,6-7,16-21H2;1-2H3
InChIKeyDCNPBKPZNZXLRT-UHFFFAOYSA-N
MW512.72 g/mol
LogP6.52
Rot. Bonds6

About ethane;[4-[(1-phenylsulfanylbenzimidazol-2-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone

ethane;[4-[(1-phenylsulfanylbenzimidazol-2-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 143543936) has the molecular formula C31H36N4OS and a molecular weight of 512.72 g/mol. Its IUPAC name is ethane;[4-[(1-phenylsulfanylbenzimidazol-2-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Nameethane;[4-[(1-phenylsulfanylbenzimidazol-2-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
PubChem CID143543936
Molecular FormulaC31H36N4OS
Molecular Weight512.72 g/mol
Exact Mass512.26
IUPAC Nameethane;[4-[(1-phenylsulfanylbenzimidazol-2-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
SMILESCC.O=C(c1ccc(Cc2nc3ccccc3n2Sc2ccccc2)cc1)N1CCC(N2CCCC2)C1
InChIInChI=1S/C29H30N4OS.C2H6/c34-29(32-19-16-24(21-32)31-17-6-7-18-31)23-14-12-22(13-15-23)20-28-30-26-10-4-5-11-27(26)33(28)35-25-8-2-1-3-9-25;1-2/h1-5,8-15,24H,6-7,16-21H2;1-2H3
InChIKeyDCNPBKPZNZXLRT-UHFFFAOYSA-N
XLogP6.52
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.72
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(4-benzylphenyl)-[(3S)-3-pyrrolidin-1-ylpyrrolidin-1-yl]methanone
CID 25031425
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CID 24896761
[4-(1H-benzimidazol-2-ylmethyl)phenyl]-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
CID 25031337
ethyl (3R)-1-[4-[(2-benzylbenzimidazol-1-yl)methyl]benzoyl]piperidine-3-carboxylate
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(4-iodophenyl)-(3-piperidin-1-ylpyrrolidin-1-yl)methanone
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(3-pyrrolidin-1-ylpyrrolidin-1-yl)-(4-pyrrol-1-ylphenyl)methanone
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(6-amino-3-pyridinyl)-[(3R)-3-piperidin-1-ylpyrrolidin-1-yl]methanone
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furan-2-yl-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 62947254
(4-benzylphenyl)-(3,4-dihydroxypiperidin-1-yl)methanone
CID 171558301
[4-(4-piperidin-1-ylpiperidine-1-carbonyl)phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
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Frequently Asked Questions

What is the IUPAC name of ethane;[4-[(1-phenylsulfanylbenzimidazol-2-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of ethane;[4-[(1-phenylsulfanylbenzimidazol-2-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone (CID 143543936) is ethane;[4-[(1-phenylsulfanylbenzimidazol-2-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for ethane;[4-[(1-phenylsulfanylbenzimidazol-2-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for ethane;[4-[(1-phenylsulfanylbenzimidazol-2-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone is CC.O=C(c1ccc(Cc2nc3ccccc3n2Sc2ccccc2)cc1)N1CCC(N2CCCC2)C1.
What is the InChIKey of ethane;[4-[(1-phenylsulfanylbenzimidazol-2-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is DCNPBKPZNZXLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4OS.C2H6/c34-29(32-19-16-24(21-32)31-17-6-7-18-31)23-14-12-22(13-15-23)20-28-30-26-10-4-5-11-27(26)33(28)35-25-8-2-1-3-9-25;1-2/h1-5,8-15,24H,6-7,16-21H2;1-2H3.
What are the key properties of ethane;[4-[(1-phenylsulfanylbenzimidazol-2-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone?
ethane;[4-[(1-phenylsulfanylbenzimidazol-2-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 512.72 g/mol, XLogP of 6.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[(1-phenylsulfanylbenzimidazol-2-yl)methyl]phenyl]-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 143543936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).