1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone

C19H24ClN3O2S — CID 9261818

IUPAC1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN2CCN(Cc3ccc(Cl)s3)CC2)c1C
InChIInChI=1S/C19H24ClN3O2S/c1-12-18(14(3)24)13(2)21-19(12)16(25)11-23-8-6-22(7-9-23)10-15-4-5-17(20)26-15/h4-5,21H,6-11H2,1-3H3
InChIKeyDTYURWIKDNWXSB-UHFFFAOYSA-N
MW393.94 g/mol
LogP3.55
Rot. Bonds6

About 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone (PubChem CID 9261818) has the molecular formula C19H24ClN3O2S and a molecular weight of 393.94 g/mol. Its IUPAC name is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone
PubChem CID9261818
Molecular FormulaC19H24ClN3O2S
Molecular Weight393.94 g/mol
Exact Mass393.13
IUPAC Name1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone
SMILESCC(=O)c1c(C)[nH]c(C(=O)CN2CCN(Cc3ccc(Cl)s3)CC2)c1C
InChIInChI=1S/C19H24ClN3O2S/c1-12-18(14(3)24)13(2)21-19(12)16(25)11-23-8-6-22(7-9-23)10-15-4-5-17(20)26-15/h4-5,21H,6-11H2,1-3H3
InChIKeyDTYURWIKDNWXSB-UHFFFAOYSA-N
XLogP3.55
TPSA56.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.94
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 9389603
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 9293440
4-acetyl-N-[(5-chlorothiophen-2-yl)methyl]-N,3,5-trimethyl-1H-pyrrole-2-carboxamide
CID 31282206
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide
CID 30962910
1-[5-[4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17396714
ethyl 4-[(5-chlorothiophen-2-yl)methyl]piperazine-1-carboxylate
CID 11748243
(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(thiophen-2-ylmethyl)piperazin-1-yl]propan-1-one
CID 8834885
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 4842000
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-(2-methylphenyl)acetamide
CID 9262048
methyl 5-[2-[4-(4-acetylphenyl)piperazin-1-yl]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 8591527
1-[5-[4-[(3-chlorophenyl)methyl]piperazine-1-carbonyl]-2,4-dimethyl-1H-pyrrol-3-yl]ethanone
CID 17415647
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-(1-ethylpiperidin-4-yl)acetamide
CID 30963137

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone (CID 9261818) is 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone is CC(=O)c1c(C)[nH]c(C(=O)CN2CCN(Cc3ccc(Cl)s3)CC2)c1C.
What is the InChIKey of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone?
The InChIKey is DTYURWIKDNWXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2S/c1-12-18(14(3)24)13(2)21-19(12)16(25)11-23-8-6-22(7-9-23)10-15-4-5-17(20)26-15/h4-5,21H,6-11H2,1-3H3.
What are the key properties of 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone?
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone has a molecular weight of 393.94 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 9261818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).