N-[4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide

C23H23N3O2S — CID 71962236

IUPACN-[4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
SMILESCC(C)c1ccccc1NC(=O)Cc1csc(NC(=O)C=Cc2ccccc2)n1
InChIInChI=1S/C23H23N3O2S/c1-16(2)19-10-6-7-11-20(19)25-22(28)14-18-15-29-23(24-18)26-21(27)13-12-17-8-4-3-5-9-17/h3-13,15-16H,14H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeySGKXNQUFMMFFJX-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.10
Rot. Bonds7

About N-[4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide

N-[4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide (PubChem CID 71962236) has the molecular formula C23H23N3O2S and a molecular weight of 405.52 g/mol. Its IUPAC name is N-[4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
PubChem CID71962236
Molecular FormulaC23H23N3O2S
Molecular Weight405.52 g/mol
Exact Mass405.15
IUPAC NameN-[4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
SMILESCC(C)c1ccccc1NC(=O)Cc1csc(NC(=O)C=Cc2ccccc2)n1
InChIInChI=1S/C23H23N3O2S/c1-16(2)19-10-6-7-11-20(19)25-22(28)14-18-15-29-23(24-18)26-21(27)13-12-17-8-4-3-5-9-17/h3-13,15-16H,14H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeySGKXNQUFMMFFJX-UHFFFAOYSA-N
XLogP5.10
TPSA71.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[4-[2-oxo-2-(propan-2-ylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 16820246
(E)-N-[4-[2-(2-methylpropylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229516
(E)-N-[4-[2-(4-chloroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229719
(E)-N-[4-[2-(2-methoxyethylamino)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229532
(E)-N-[4-[2-oxo-2-(3-phenylpropylamino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 41229665
2-[2-(1-amino-2-methylpropyl)-1,3-thiazol-4-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 110450658
2-[2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43354576
2-[2-(3-aminopropyl)-1,3-thiazol-4-yl]-N-(2-propan-2-ylphenyl)acetamide
CID 110450657
(E)-N-(4-acetyl-1,3-thiazol-2-yl)-3-phenylprop-2-enamide
CID 24632450
N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 71962223
(E)-N-[4-[2-(4-methylsulfonylpiperazin-1-yl)-2-oxoethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide
CID 45497621
2-[2-[[(E)-3-pyridin-3-ylprop-2-enoyl]amino]-1,3-thiazol-4-yl]acetic acid
CID 43170592

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
The IUPAC name of N-[4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide (CID 71962236) is N-[4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide.
What is the SMILES notation for N-[4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
The canonical SMILES for N-[4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide is CC(C)c1ccccc1NC(=O)Cc1csc(NC(=O)C=Cc2ccccc2)n1.
What is the InChIKey of N-[4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
The InChIKey is SGKXNQUFMMFFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O2S/c1-16(2)19-10-6-7-11-20(19)25-22(28)14-18-15-29-23(24-18)26-21(27)13-12-17-8-4-3-5-9-17/h3-13,15-16H,14H2,1-2H3,(H,25,28)(H,24,26,27).
What are the key properties of N-[4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide?
N-[4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide has a molecular weight of 405.52 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-oxo-2-(2-propan-2-ylanilino)ethyl]-1,3-thiazol-2-yl]-3-phenylprop-2-enamide is sourced from PubChem (CID 71962236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).