4-(4-phenoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-1,3-thiazole-5-carboxamide

C23H22N4O3S — CID 78425828

IUPAC4-(4-phenoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N1CCN(c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s2)CC1
InChIInChI=1S/C23H22N4O3S/c1-2-19(28)26-12-14-27(15-13-26)23-25-20(21(31-23)22(24)29)16-8-10-18(11-9-16)30-17-6-4-3-5-7-17/h2-11H,1,12-15H2,(H2,24,29)
InChIKeyBKVQORVRXWTYJR-UHFFFAOYSA-N
MW434.52 g/mol
LogP3.54
Rot. Bonds6

About 4-(4-phenoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-1,3-thiazole-5-carboxamide

4-(4-phenoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (PubChem CID 78425828) has the molecular formula C23H22N4O3S and a molecular weight of 434.52 g/mol. Its IUPAC name is 4-(4-phenoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name4-(4-phenoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
PubChem CID78425828
Molecular FormulaC23H22N4O3S
Molecular Weight434.52 g/mol
Exact Mass434.14
IUPAC Name4-(4-phenoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-1,3-thiazole-5-carboxamide
SMILESC=CC(=O)N1CCN(c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s2)CC1
InChIInChI=1S/C23H22N4O3S/c1-2-19(28)26-12-14-27(15-13-26)23-25-20(21(31-23)22(24)29)16-8-10-18(11-9-16)30-17-6-4-3-5-7-17/h2-11H,1,12-15H2,(H2,24,29)
InChIKeyBKVQORVRXWTYJR-UHFFFAOYSA-N
XLogP3.54
TPSA88.76 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-{[3-(4-methoxyphenyl)propanoyl]amino}-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 4466078
2-({[(4-methoxybenzoyl)amino]carbothioyl}amino)-N,N,4-trimethyl-1,3-thiazole-5-carboxamide
CID 1000196
[2-(1-Azepanyl)-4-(4-methoxyphenyl)-1,3-thiazol-5-yl](phenyl)methanone
CID 4451465
1-[4,5-Bis(4-methoxyphenyl)-1,3-thiazol-2-yl]-4-methylpiperazine
CID 4788158
4-[[4-(2-amino-4-methyl-1,3-thiazol-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]oxy]-N,N-dimethylbenzamide
CID 60162437
N,N,4-trimethyl-2-({[(4-propoxybenzoyl)amino]carbothioyl}amino)-1,3-thiazole-5-carboxamide
CID 1767991
N-(3-Diethylamino-propyl)-N-[4-(4-methoxy-phenyl)-thiazol-2-yl]-3-methyl-benzamide
CID 3170752
N-(5-benzoyl-4-phenyl-1,3-thiazol-2-yl)-4-methoxybenzamide
CID 3977793
N-(3-Dimethylamino-propyl)-N-[4-(4-methoxy-phenyl)-thiazol-2-yl]-4-methyl-benzamide
CID 24747046
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-(3-methyl-4-oxophthalazin-1-yl)acetamide
CID 27845238
4-methoxy-N-[5-(4-methoxybenzoyl)-4-phenyl-1,3-thiazol-2-yl]benzamide
CID 162668393
N-(3-Diethylamino-propyl)-4-fluoro-N-[4-(4-methoxy-phenyl)-thiazol-2-yl]-benzamide
CID 3170749

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 4-(4-phenoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-1,3-thiazole-5-carboxamide (CID 78425828) is 4-(4-phenoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 4-(4-phenoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 4-(4-phenoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is C=CC(=O)N1CCN(c2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)s2)CC1.
What is the InChIKey of 4-(4-phenoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
The InChIKey is BKVQORVRXWTYJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O3S/c1-2-19(28)26-12-14-27(15-13-26)23-25-20(21(31-23)22(24)29)16-8-10-18(11-9-16)30-17-6-4-3-5-7-17/h2-11H,1,12-15H2,(H2,24,29).
What are the key properties of 4-(4-phenoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-1,3-thiazole-5-carboxamide?
4-(4-phenoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-1,3-thiazole-5-carboxamide has a molecular weight of 434.52 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenoxyphenyl)-2-(4-prop-2-enoylpiperazin-1-yl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 78425828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).