[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-thiophen-2-ylmethanone

C24H26N2OS — CID 97458570

IUPAC[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1ccc(C)c([C@H](c2ccccc2)N2CCN(C(=O)c3cccs3)CC2)c1
InChIInChI=1S/C24H26N2OS/c1-18-10-11-19(2)21(17-18)23(20-7-4-3-5-8-20)25-12-14-26(15-13-25)24(27)22-9-6-16-28-22/h3-11,16-17,23H,12-15H2,1-2H3/t23-/m0/s1
InChIKeyZKWKRKKCSGKVLU-QHCPKHFHSA-N
MW390.55 g/mol
LogP4.91
Rot. Bonds4

About [4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-thiophen-2-ylmethanone

[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-thiophen-2-ylmethanone (PubChem CID 97458570) has the molecular formula C24H26N2OS and a molecular weight of 390.55 g/mol. Its IUPAC name is [4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-thiophen-2-ylmethanone
PubChem CID97458570
Molecular FormulaC24H26N2OS
Molecular Weight390.55 g/mol
Exact Mass390.18
IUPAC Name[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-thiophen-2-ylmethanone
SMILESCc1ccc(C)c([C@H](c2ccccc2)N2CCN(C(=O)c3cccs3)CC2)c1
InChIInChI=1S/C24H26N2OS/c1-18-10-11-19(2)21(17-18)23(20-7-4-3-5-8-20)25-12-14-26(15-13-25)24(27)22-9-6-16-28-22/h3-11,16-17,23H,12-15H2,1-2H3/t23-/m0/s1
InChIKeyZKWKRKKCSGKVLU-QHCPKHFHSA-N
XLogP4.91
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-benzhydrylpiperazin-1-yl)-thiophen-2-ylmethanone
CID 1154208
[4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-pyridin-3-ylmethanone
CID 91938736
[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(1,5-dimethylpyrazol-3-yl)methanone
CID 97458548
4-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 97458564
[4-[(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 91938721
3-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazine-1-carbonyl]benzonitrile
CID 97458587
1-[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-phenoxyethanone
CID 97458623
1-[4-[(R)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 95756685
(2R)-2-[4-(thiophene-2-carbonyl)piperazin-1-yl]propanoic acid
CID 28705160
2-amino-2-(4-methylphenyl)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 120666745
thiophen-2-yl-[4-(2,4,5-trimethylbenzoyl)piperazin-1-yl]methanone
CID 29023726
1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 60635968

Frequently Asked Questions

What is the IUPAC name of [4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The IUPAC name of [4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-thiophen-2-ylmethanone (CID 97458570) is [4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-thiophen-2-ylmethanone is Cc1ccc(C)c([C@H](c2ccccc2)N2CCN(C(=O)c3cccs3)CC2)c1.
What is the InChIKey of [4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
The InChIKey is ZKWKRKKCSGKVLU-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H26N2OS/c1-18-10-11-19(2)21(17-18)23(20-7-4-3-5-8-20)25-12-14-26(15-13-25)24(27)22-9-6-16-28-22/h3-11,16-17,23H,12-15H2,1-2H3/t23-/m0/s1.
What are the key properties of [4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-thiophen-2-ylmethanone?
[4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-thiophen-2-ylmethanone has a molecular weight of 390.55 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(S)-(2,5-dimethylphenyl)-phenylmethyl]piperazin-1-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 97458570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).