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2-(3-chloro-2-propan-2-yloxyanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone

C20H24ClN3O3S — CID 86972151

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-(3-chloro-2-propan-2-yloxyanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCC(C)Oc1c(Cl)cccc1NCC(=O)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C20H24ClN3O3S/c1-14(2)27-19-15(21)5-3-6-16(19)22-13-18(25)23-8-10-24(11-9-23)20(26)17-7-4-12-28-17/h3-7,12,14,22H,8-11,13H2,1-2H3
InChIKeyWZISXTQYFDTSHY-UHFFFAOYSA-N
MW421.95 g/mol
LogP3.59
Rot. Bonds6

About 2-(3-chloro-2-propan-2-yloxyanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone

2-(3-chloro-2-propan-2-yloxyanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone (PubChem CID 86972151) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is 2-(3-chloro-2-propan-2-yloxyanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3-chloro-2-propan-2-yloxyanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
PubChem CID86972151
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC Name2-(3-chloro-2-propan-2-yloxyanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone
SMILESCC(C)Oc1c(Cl)cccc1NCC(=O)N1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C20H24ClN3O3S/c1-14(2)27-19-15(21)5-3-6-16(19)22-13-18(25)23-8-10-24(11-9-23)20(26)17-7-4-12-28-17/h3-7,12,14,22H,8-11,13H2,1-2H3
InChIKeyWZISXTQYFDTSHY-UHFFFAOYSA-N
XLogP3.59
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-propan-2-yloxyanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3-chloro-2-propan-2-yloxyanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone (CID 86972151) is 2-(3-chloro-2-propan-2-yloxyanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3-chloro-2-propan-2-yloxyanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3-chloro-2-propan-2-yloxyanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is CC(C)Oc1c(Cl)cccc1NCC(=O)N1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of 2-(3-chloro-2-propan-2-yloxyanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
The InChIKey is WZISXTQYFDTSHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-14(2)27-19-15(21)5-3-6-16(19)22-13-18(25)23-8-10-24(11-9-23)20(26)17-7-4-12-28-17/h3-7,12,14,22H,8-11,13H2,1-2H3.
What are the key properties of 2-(3-chloro-2-propan-2-yloxyanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone?
2-(3-chloro-2-propan-2-yloxyanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone has a molecular weight of 421.95 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-propan-2-yloxyanilino)-1-[4-(thiophene-2-carbonyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 86972151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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