1-[4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone

C17H20ClN3O2S — CID 110815872

IUPAC1-[4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
SMILESCn1ccc(CC(=O)N2CCN(C(=O)Cc3ccc(Cl)s3)CC2)c1
InChIInChI=1S/C17H20ClN3O2S/c1-19-5-4-13(12-19)10-16(22)20-6-8-21(9-7-20)17(23)11-14-2-3-15(18)24-14/h2-5,12H,6-11H2,1H3
InChIKeyCULRGZSPBSFEMZ-UHFFFAOYSA-N
MW365.89 g/mol
LogP2.20
Rot. Bonds4

About 1-[4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone

1-[4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone (PubChem CID 110815872) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is 1-[4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone.

Molecular Properties

Compound Name1-[4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
PubChem CID110815872
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC Name1-[4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
SMILESCn1ccc(CC(=O)N2CCN(C(=O)Cc3ccc(Cl)s3)CC2)c1
InChIInChI=1S/C17H20ClN3O2S/c1-19-5-4-13(12-19)10-16(22)20-6-8-21(9-7-20)17(23)11-14-2-3-15(18)24-14/h2-5,12H,6-11H2,1H3
InChIKeyCULRGZSPBSFEMZ-UHFFFAOYSA-N
XLogP2.20
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(5-chlorothiophen-2-yl)-1-piperazin-1-ylethanone
CID 82130418
1-[4-[2-(2-chlorophenyl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone
CID 110804329
2-(1-methylpyrrol-3-yl)-1-[4-(2-thiophen-2-ylacetyl)-1,4-diazepan-1-yl]ethanone
CID 110808246
2-(1-methylpyrrol-3-yl)-1-piperazin-1-ylethanone
CID 82283489
2,2-dimethyl-1-[4-[2-(1-methylpyrrol-3-yl)acetyl]piperazin-1-yl]propan-1-one
CID 110801545
1-(4-benzylpiperazin-1-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768949
1-[2-(1-methylpyrrol-3-yl)acetyl]piperidin-4-one
CID 82472618
1-[4-[2-(1-methylpyrrol-3-yl)acetyl]piperazin-1-yl]-2-(1H-pyrrol-3-yl)ethanone
CID 110815895
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-2-(1-methylpyrrol-3-yl)ethanone
CID 110768958
2-(5-chlorothiophen-2-yl)-1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]ethanone
CID 110806581
N-tert-butyl-4-[2-(5-chlorothiophen-2-yl)acetyl]-1,4-diazepane-1-carboxamide
CID 110813839
1-[2-(5-chlorothiophen-2-yl)acetyl]piperidine-4-carboxamide
CID 110767679

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone?
The IUPAC name of 1-[4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone (CID 110815872) is 1-[4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone.
What is the SMILES notation for 1-[4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone?
The canonical SMILES for 1-[4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone is Cn1ccc(CC(=O)N2CCN(C(=O)Cc3ccc(Cl)s3)CC2)c1.
What is the InChIKey of 1-[4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone?
The InChIKey is CULRGZSPBSFEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2S/c1-19-5-4-13(12-19)10-16(22)20-6-8-21(9-7-20)17(23)11-14-2-3-15(18)24-14/h2-5,12H,6-11H2,1H3.
What are the key properties of 1-[4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone?
1-[4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone has a molecular weight of 365.89 g/mol, XLogP of 2.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(5-chlorothiophen-2-yl)acetyl]piperazin-1-yl]-2-(1-methylpyrrol-3-yl)ethanone is sourced from PubChem (CID 110815872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).