(4-chloro-1-methylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone

C15H18ClN3OS — CID 31328737

IUPAC(4-chloro-1-methylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
SMILESCn1cc(Cl)cc1C(=O)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C15H18ClN3OS/c1-17-10-12(16)9-14(17)15(20)19-6-4-18(5-7-19)11-13-3-2-8-21-13/h2-3,8-10H,4-7,11H2,1H3
InChIKeyWDCPKQGINOAKIA-UHFFFAOYSA-N
MW323.85 g/mol
LogP2.70
Rot. Bonds3

About (4-chloro-1-methylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone

(4-chloro-1-methylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone (PubChem CID 31328737) has the molecular formula C15H18ClN3OS and a molecular weight of 323.85 g/mol. Its IUPAC name is (4-chloro-1-methylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-methylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
PubChem CID31328737
Molecular FormulaC15H18ClN3OS
Molecular Weight323.85 g/mol
Exact Mass323.09
IUPAC Name(4-chloro-1-methylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
SMILESCn1cc(Cl)cc1C(=O)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C15H18ClN3OS/c1-17-10-12(16)9-14(17)15(20)19-6-4-18(5-7-19)11-13-3-2-8-21-13/h2-3,8-10H,4-7,11H2,1H3
InChIKeyWDCPKQGINOAKIA-UHFFFAOYSA-N
XLogP2.70
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chloro-1-methylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-1-methylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone (CID 31328737) is (4-chloro-1-methylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1-methylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-1-methylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone is Cn1cc(Cl)cc1C(=O)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of (4-chloro-1-methylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
The InChIKey is WDCPKQGINOAKIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3OS/c1-17-10-12(16)9-14(17)15(20)19-6-4-18(5-7-19)11-13-3-2-8-21-13/h2-3,8-10H,4-7,11H2,1H3.
What are the key properties of (4-chloro-1-methylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone?
(4-chloro-1-methylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone has a molecular weight of 323.85 g/mol, XLogP of 2.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-1-methylpyrrol-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 31328737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).