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

C16H20ClN3OS — CID 56819055

IUPAC(4-chloro-1-methylpyrrol-2-yl)-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone
SMILESCn1cc(Cl)cc1C(=O)N1CCN(CCc2cccs2)CC1
InChIInChI=1S/C16H20ClN3OS/c1-18-12-13(17)11-15(18)16(21)20-8-6-19(7-9-20)5-4-14-3-2-10-22-14/h2-3,10-12H,4-9H2,1H3
InChIKeyZALHPYHBHUJVKK-UHFFFAOYSA-N
MW337.88 g/mol
LogP2.74
Rot. Bonds4

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

(4-chloro-1-methylpyrrol-2-yl)-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone (PubChem CID 56819055) has the molecular formula C16H20ClN3OS and a molecular weight of 337.88 g/mol. Its IUPAC name is (4-chloro-1-methylpyrrol-2-yl)-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chloro-1-methylpyrrol-2-yl)-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone
PubChem CID56819055
Molecular FormulaC16H20ClN3OS
Molecular Weight337.88 g/mol
Exact Mass337.10
IUPAC Name(4-chloro-1-methylpyrrol-2-yl)-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone
SMILESCn1cc(Cl)cc1C(=O)N1CCN(CCc2cccs2)CC1
InChIInChI=1S/C16H20ClN3OS/c1-18-12-13(17)11-15(18)16(21)20-8-6-19(7-9-20)5-4-14-3-2-10-22-14/h2-3,10-12H,4-9H2,1H3
InChIKeyZALHPYHBHUJVKK-UHFFFAOYSA-N
XLogP2.74
TPSA28.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.88
LogP ≤ 52.74
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-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone?
The IUPAC name of (4-chloro-1-methylpyrrol-2-yl)-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone (CID 56819055) is (4-chloro-1-methylpyrrol-2-yl)-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-chloro-1-methylpyrrol-2-yl)-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-chloro-1-methylpyrrol-2-yl)-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone is Cn1cc(Cl)cc1C(=O)N1CCN(CCc2cccs2)CC1.
What is the InChIKey of (4-chloro-1-methylpyrrol-2-yl)-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone?
The InChIKey is ZALHPYHBHUJVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3OS/c1-18-12-13(17)11-15(18)16(21)20-8-6-19(7-9-20)5-4-14-3-2-10-22-14/h2-3,10-12H,4-9H2,1H3.
What are the key properties of (4-chloro-1-methylpyrrol-2-yl)-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone?
(4-chloro-1-methylpyrrol-2-yl)-[4-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone has a molecular weight of 337.88 g/mol, XLogP of 2.74, 4 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-(2-thiophen-2-ylethyl)piperazin-1-yl]methanone is sourced from PubChem (CID 56819055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).