(4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone

C32H32N2OS — CID 4666883

IUPAC(4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone
SMILESCc1ccc(SCc2ccc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C32H32N2OS/c1-25-12-18-30(19-13-25)36-24-26-14-16-29(17-15-26)32(35)34-22-20-33(21-23-34)31(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-19,31H,20-24H2,1H3
InChIKeyODDFKSSJTMPNBW-UHFFFAOYSA-N
MW492.69 g/mol
LogP6.83
Rot. Bonds7

About (4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone

(4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone (PubChem CID 4666883) has the molecular formula C32H32N2OS and a molecular weight of 492.69 g/mol. Its IUPAC name is (4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone.

Molecular Properties

Compound Name(4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone
PubChem CID4666883
Molecular FormulaC32H32N2OS
Molecular Weight492.69 g/mol
Exact Mass492.22
IUPAC Name(4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone
SMILESCc1ccc(SCc2ccc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)cc1
InChIInChI=1S/C32H32N2OS/c1-25-12-18-30(19-13-25)36-24-26-14-16-29(17-15-26)32(35)34-22-20-33(21-23-34)31(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-19,31H,20-24H2,1H3
InChIKeyODDFKSSJTMPNBW-UHFFFAOYSA-N
XLogP6.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.69
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

phenyl-[4-[4-(phenylsulfanylmethyl)benzoyl]piperazin-1-yl]methanone
CID 112792143
[4-[(R)-(4-fluorophenyl)-phenylmethyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 92767617
(4-methylpiperazin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 3692173
methyl 4-[4-[(4-methylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzoate
CID 46100480
(3-fluorophenyl)-[4-[(4-methylphenyl)-phenylmethyl]piperazin-1-yl]methanone
CID 46100477
(4-methyl-1,4-diazepan-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 112791425
(4-methylpiperidin-1-yl)-[4-(phenylsulfanylmethyl)phenyl]methanone
CID 17312948
(4-benzhydrylpiperazin-1-yl)-naphthalen-2-ylmethanone
CID 1343328
2-[4-(4-ethylbenzoyl)piperazin-1-yl]-2-phenylacetamide
CID 51297445
ethyl 1-[4-[(4-methylphenyl)sulfanylmethyl]benzoyl]piperidine-4-carboxylate
CID 3470686
(4-benzhydrylpiperazin-1-yl)-[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]methanone
CID 5224962
4-(4-benzhydrylpiperazine-1-carbonyl)-N-hydroxybenzamide
CID 10158784

Frequently Asked Questions

What is the IUPAC name of (4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone?
The IUPAC name of (4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone (CID 4666883) is (4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone.
What is the SMILES notation for (4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone?
The canonical SMILES for (4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone is Cc1ccc(SCc2ccc(C(=O)N3CCN(C(c4ccccc4)c4ccccc4)CC3)cc2)cc1.
What is the InChIKey of (4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone?
The InChIKey is ODDFKSSJTMPNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2OS/c1-25-12-18-30(19-13-25)36-24-26-14-16-29(17-15-26)32(35)34-22-20-33(21-23-34)31(27-8-4-2-5-9-27)28-10-6-3-7-11-28/h2-19,31H,20-24H2,1H3.
What are the key properties of (4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone?
(4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone has a molecular weight of 492.69 g/mol, XLogP of 6.83, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzhydrylpiperazin-1-yl)-[4-[(4-methylphenyl)sulfanylmethyl]phenyl]methanone is sourced from PubChem (CID 4666883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).