[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone

C21H26ClN3OS — CID 24816735

IUPAC[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C21H26ClN3OS/c1-16-7-13-27-20(16)21(26)25-8-3-6-19(15-25)24-11-9-23(10-12-24)18-5-2-4-17(22)14-18/h2,4-5,7,13-14,19H,3,6,8-12,15H2,1H3
InChIKeyYZRDVGHHHXBQOM-UHFFFAOYSA-N
MW403.98 g/mol
LogP4.14
Rot. Bonds3

About [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone

[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 24816735) has the molecular formula C21H26ClN3OS and a molecular weight of 403.98 g/mol. Its IUPAC name is [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID24816735
Molecular FormulaC21H26ClN3OS
Molecular Weight403.98 g/mol
Exact Mass403.15
IUPAC Name[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1
InChIInChI=1S/C21H26ClN3OS/c1-16-7-13-27-20(16)21(26)25-8-3-6-19(15-25)24-11-9-23(10-12-24)18-5-2-4-17(22)14-18/h2,4-5,7,13-14,19H,3,6,8-12,15H2,1H3
InChIKeyYZRDVGHHHXBQOM-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 [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone (CID 24816735) is [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CCCC(N2CCN(c3cccc(Cl)c3)CC2)C1.
What is the InChIKey of [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is YZRDVGHHHXBQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3OS/c1-16-7-13-27-20(16)21(26)25-8-3-6-19(15-25)24-11-9-23(10-12-24)18-5-2-4-17(22)14-18/h2,4-5,7,13-14,19H,3,6,8-12,15H2,1H3.
What are the key properties of [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone?
[3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-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 [3-[4-(3-chlorophenyl)piperazin-1-yl]piperidin-1-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 24816735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).