(E)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one

C19H23N3O3S2 — CID 16594162

IUPAC(E)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCc1nc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cs1
InChIInChI=1S/C19H23N3O3S2/c1-14-4-6-18(12-15(14)2)27(24,25)22-10-8-21(9-11-22)19(23)7-5-17-13-26-16(3)20-17/h4-7,12-13H,8-11H2,1-3H3/b7-5+
InChIKeyHEOGAAZTYDDFGQ-FNORWQNLSA-N
MW405.55 g/mol
LogP2.61
Rot. Bonds4

About (E)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one

(E)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one (PubChem CID 16594162) has the molecular formula C19H23N3O3S2 and a molecular weight of 405.55 g/mol. Its IUPAC name is (E)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
PubChem CID16594162
Molecular FormulaC19H23N3O3S2
Molecular Weight405.55 g/mol
Exact Mass405.12
IUPAC Name(E)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
SMILESCc1nc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cs1
InChIInChI=1S/C19H23N3O3S2/c1-14-4-6-18(12-15(14)2)27(24,25)22-10-8-21(9-11-22)19(23)7-5-17-13-26-16(3)20-17/h4-7,12-13H,8-11H2,1-3H3/b7-5+
InChIKeyHEOGAAZTYDDFGQ-FNORWQNLSA-N
XLogP2.61
TPSA70.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.55
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-(2-methyl-1,3-thiazol-4-yl)methanone
CID 110646062
(E)-3-(3-bromophenyl)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 2674866
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(3-methoxyphenyl)prop-2-en-1-one
CID 2674821
(E)-1-(4-methyl-1,4-diazepan-1-yl)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one
CID 78835941
(Z)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-phenylbut-2-en-1-one
CID 60529173
1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-ethoxyphenyl)prop-2-en-1-one
CID 74491221
(E)-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9495877
2-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]acetic acid
CID 79614945
(E)-1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-3-(3-methylthiophen-2-yl)prop-2-en-1-one
CID 9496569
3-[1-[3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]piperidin-4-yl]propanoic acid
CID 76937524
(E)-1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 26869435
(E)-3-(3-chloro-4-methylphenyl)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one
CID 26203908

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one (CID 16594162) is (E)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one is Cc1nc(/C=C/C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cs1.
What is the InChIKey of (E)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
The InChIKey is HEOGAAZTYDDFGQ-FNORWQNLSA-N. The full InChI is InChI=1S/C19H23N3O3S2/c1-14-4-6-18(12-15(14)2)27(24,25)22-10-8-21(9-11-22)19(23)7-5-17-13-26-16(3)20-17/h4-7,12-13H,8-11H2,1-3H3/b7-5+.
What are the key properties of (E)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one?
(E)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one has a molecular weight of 405.55 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2-methyl-1,3-thiazol-4-yl)prop-2-en-1-one is sourced from PubChem (CID 16594162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).