4-[4-(4-chlorophenyl)thiophene-2-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one

C23H29ClN2O2S — CID 77456540

IUPAC4-[4-(4-chlorophenyl)thiophene-2-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC1CN(C(=O)c2cc(-c3ccc(Cl)cc3)cs2)C(CC(C)C)C(=O)N1
InChIInChI=1S/C23H29ClN2O2S/c1-14(2)9-19-12-26(20(10-15(3)4)22(27)25-19)23(28)21-11-17(13-29-21)16-5-7-18(24)8-6-16/h5-8,11,13-15,19-20H,9-10,12H2,1-4H3,(H,25,27)
InChIKeyWGLZCMBETNRFHE-UHFFFAOYSA-N
MW433.02 g/mol
LogP5.47
Rot. Bonds6

About 4-[4-(4-chlorophenyl)thiophene-2-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one

4-[4-(4-chlorophenyl)thiophene-2-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one (PubChem CID 77456540) has the molecular formula C23H29ClN2O2S and a molecular weight of 433.02 g/mol. Its IUPAC name is 4-[4-(4-chlorophenyl)thiophene-2-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one.

Molecular Properties

Compound Name4-[4-(4-chlorophenyl)thiophene-2-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
PubChem CID77456540
Molecular FormulaC23H29ClN2O2S
Molecular Weight433.02 g/mol
Exact Mass432.16
IUPAC Name4-[4-(4-chlorophenyl)thiophene-2-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
SMILESCC(C)CC1CN(C(=O)c2cc(-c3ccc(Cl)cc3)cs2)C(CC(C)C)C(=O)N1
InChIInChI=1S/C23H29ClN2O2S/c1-14(2)9-19-12-26(20(10-15(3)4)22(27)25-19)23(28)21-11-17(13-29-21)16-5-7-18(24)8-6-16/h5-8,11,13-15,19-20H,9-10,12H2,1-4H3,(H,25,27)
InChIKeyWGLZCMBETNRFHE-UHFFFAOYSA-N
XLogP5.47
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.02
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[5-(4-chlorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456618
4-[5-(4-chlorophenyl)-1,2,4-oxadiazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456701
4-[5-(4-chloro-2-fluorophenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 72661438
4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 72661510
4-[2-(4-chlorophenyl)cyclopropanecarbonyl]-6-(cyclopropylmethyl)-3-(2-methylpropyl)piperazin-2-one
CID 77456720
4-[5-(2-methoxyphenyl)-1,2-oxazole-3-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456522
3,6-bis(2-methylpropyl)-4-[3-(3,4,5-trifluorophenyl)prop-2-enoyl]piperazin-2-one
CID 77456553
4-[3-(3,5-difluorophenyl)prop-2-enoyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456424
4-[2-(4-tert-butylphenyl)cyclopropanecarbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one
CID 77456649
4-[[5-(4-chlorophenyl)-1,2-oxazol-3-yl]methyl]-3-(2-methylpropyl)-6-phenylpiperazin-2-one
CID 72661039
(3R,6R)-6-methyl-1-(4-phenylthiophene-2-carbonyl)piperidine-3-carboxamide
CID 94666110
tert-butyl (2S,5S)-5-[(4-chlorophenyl)methyl]-3-oxo-2-propan-2-ylpiperazine-1-carboxylate
CID 169042722

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-chlorophenyl)thiophene-2-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
The IUPAC name of 4-[4-(4-chlorophenyl)thiophene-2-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one (CID 77456540) is 4-[4-(4-chlorophenyl)thiophene-2-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one.
What is the SMILES notation for 4-[4-(4-chlorophenyl)thiophene-2-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
The canonical SMILES for 4-[4-(4-chlorophenyl)thiophene-2-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one is CC(C)CC1CN(C(=O)c2cc(-c3ccc(Cl)cc3)cs2)C(CC(C)C)C(=O)N1.
What is the InChIKey of 4-[4-(4-chlorophenyl)thiophene-2-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
The InChIKey is WGLZCMBETNRFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O2S/c1-14(2)9-19-12-26(20(10-15(3)4)22(27)25-19)23(28)21-11-17(13-29-21)16-5-7-18(24)8-6-16/h5-8,11,13-15,19-20H,9-10,12H2,1-4H3,(H,25,27).
What are the key properties of 4-[4-(4-chlorophenyl)thiophene-2-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one?
4-[4-(4-chlorophenyl)thiophene-2-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one has a molecular weight of 433.02 g/mol, XLogP of 5.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-chlorophenyl)thiophene-2-carbonyl]-3,6-bis(2-methylpropyl)piperazin-2-one is sourced from PubChem (CID 77456540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).