(5-chlorothiophen-2-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone

C21H26ClN3OS — CID 24820104

IUPAC(5-chlorothiophen-2-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C2CCCN(C(=O)c3ccc(Cl)s3)C2)CC1
InChIInChI=1S/C21H26ClN3OS/c1-16-5-2-3-7-18(16)24-13-11-23(12-14-24)17-6-4-10-25(15-17)21(26)19-8-9-20(22)27-19/h2-3,5,7-9,17H,4,6,10-15H2,1H3
InChIKeyWKPFWSLKLZLJCM-UHFFFAOYSA-N
MW403.98 g/mol
LogP4.14
Rot. Bonds3

About (5-chlorothiophen-2-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone

(5-chlorothiophen-2-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone (PubChem CID 24820104) has the molecular formula C21H26ClN3OS and a molecular weight of 403.98 g/mol. Its IUPAC name is (5-chlorothiophen-2-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-chlorothiophen-2-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
PubChem CID24820104
Molecular FormulaC21H26ClN3OS
Molecular Weight403.98 g/mol
Exact Mass403.15
IUPAC Name(5-chlorothiophen-2-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone
SMILESCc1ccccc1N1CCN(C2CCCN(C(=O)c3ccc(Cl)s3)C2)CC1
InChIInChI=1S/C21H26ClN3OS/c1-16-5-2-3-7-18(16)24-13-11-23(12-14-24)17-6-4-10-25(15-17)21(26)19-8-9-20(22)27-19/h2-3,5,7-9,17H,4,6,10-15H2,1H3
InChIKeyWKPFWSLKLZLJCM-UHFFFAOYSA-N
XLogP4.14
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.98
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (5-chlorothiophen-2-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone?
The IUPAC name of (5-chlorothiophen-2-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone (CID 24820104) is (5-chlorothiophen-2-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone.
What is the SMILES notation for (5-chlorothiophen-2-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone?
The canonical SMILES for (5-chlorothiophen-2-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone is Cc1ccccc1N1CCN(C2CCCN(C(=O)c3ccc(Cl)s3)C2)CC1.
What is the InChIKey of (5-chlorothiophen-2-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone?
The InChIKey is WKPFWSLKLZLJCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3OS/c1-16-5-2-3-7-18(16)24-13-11-23(12-14-24)17-6-4-10-25(15-17)21(26)19-8-9-20(22)27-19/h2-3,5,7-9,17H,4,6,10-15H2,1H3.
What are the key properties of (5-chlorothiophen-2-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone?
(5-chlorothiophen-2-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone has a molecular weight of 403.98 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chlorothiophen-2-yl)-[3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 24820104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).