[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone

C18H22N2OS — CID 134017425

IUPAC[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1cccc(CN2CCN(C(=O)c3ccc(C)s3)CC2)c1
InChIInChI=1S/C18H22N2OS/c1-14-4-3-5-16(12-14)13-19-8-10-20(11-9-19)18(21)17-7-6-15(2)22-17/h3-7,12H,8-11,13H2,1-2H3
InChIKeyBHCOCWHEDODDPB-UHFFFAOYSA-N
MW314.45 g/mol
LogP3.32
Rot. Bonds3

About [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 134017425) has the molecular formula C18H22N2OS and a molecular weight of 314.45 g/mol. Its IUPAC name is [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID134017425
Molecular FormulaC18H22N2OS
Molecular Weight314.45 g/mol
Exact Mass314.15
IUPAC Name[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1cccc(CN2CCN(C(=O)c3ccc(C)s3)CC2)c1
InChIInChI=1S/C18H22N2OS/c1-14-4-3-5-16(12-14)13-19-8-10-20(11-9-19)18(21)17-7-6-15(2)22-17/h3-7,12H,8-11,13H2,1-2H3
InChIKeyBHCOCWHEDODDPB-UHFFFAOYSA-N
XLogP3.32
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(3-methylphenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 828834
2-[4-[(3-methylphenyl)methyl]piperazin-1-yl]-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
CID 8710296
(5-methylthiophen-2-yl)-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 24549487
[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 31559920
1-[4-[(3-methylphenyl)methyl]piperazin-1-yl]propane-1,2-dione
CID 19325349
(5-methylthiophen-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 118142582
(4-fluorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 828785
[4-[(5-bromothiophen-2-yl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 51177010
(2,3-dichlorophenyl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19325337
4-[[4-(5-methylthiophene-2-carbonyl)piperazin-1-yl]methyl]-N-phenylbenzamide
CID 55915258
(2,3-dimethyl-1H-indol-5-yl)-[4-[(3-methylphenyl)methyl]piperazin-1-yl]methanone
CID 31282088
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(4-methyl-2-phenyl-1,3-thiazol-5-yl)methanone
CID 46655050

Frequently Asked Questions

What is the IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 134017425) is [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1cccc(CN2CCN(C(=O)c3ccc(C)s3)CC2)c1.
What is the InChIKey of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is BHCOCWHEDODDPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2OS/c1-14-4-3-5-16(12-14)13-19-8-10-20(11-9-19)18(21)17-7-6-15(2)22-17/h3-7,12H,8-11,13H2,1-2H3.
What are the key properties of [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
[4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 314.45 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-methylphenyl)methyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 134017425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).