3-(4-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

C22H22N2O2S — CID 4138208

IUPAC3-(4-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCCCCOc1ccc(C=CC(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C22H22N2O2S/c1-2-3-15-26-19-12-9-17(10-13-19)11-14-21(25)24-22-23-20(16-27-22)18-7-5-4-6-8-18/h4-14,16H,2-3,15H2,1H3,(H,23,24,25)
InChIKeyAGVPHWGKSQJDTB-UHFFFAOYSA-N
MW378.50 g/mol
LogP5.64
Rot. Bonds8

About 3-(4-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide

3-(4-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (PubChem CID 4138208) has the molecular formula C22H22N2O2S and a molecular weight of 378.50 g/mol. Its IUPAC name is 3-(4-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(4-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
PubChem CID4138208
Molecular FormulaC22H22N2O2S
Molecular Weight378.50 g/mol
Exact Mass378.14
IUPAC Name3-(4-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
SMILESCCCCOc1ccc(C=CC(=O)Nc2nc(-c3ccccc3)cs2)cc1
InChIInChI=1S/C22H22N2O2S/c1-2-3-15-26-19-12-9-17(10-13-19)11-14-21(25)24-22-23-20(16-27-22)18-7-5-4-6-8-18/h4-14,16H,2-3,15H2,1H3,(H,23,24,25)
InChIKeyAGVPHWGKSQJDTB-UHFFFAOYSA-N
XLogP5.64
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.50
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-butoxyphenyl)-N-[4-(2-chlorophenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 5114348
N-[4-(4-butoxyphenyl)-1,3-thiazol-2-yl]-3-(3,4-dichlorophenyl)prop-2-enamide
CID 5203328
3-(2-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide
CID 5050313
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-phenylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2071633
3-(4-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4184713
3-(4-nitrophenyl)-N-[4-(4-propoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 4192779
3-(2-butoxyphenyl)-N-[4-(4-ethoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3325625
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-[4-(4,4,4-trifluorobutoxy)phenyl]prop-2-enamide
CID 76542037
4-pentoxy-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 4114659
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 2071631
(E)-N-(1,3-benzothiazol-2-yl)-3-(4-butoxyphenyl)prop-2-enamide
CID 19175586
3-(4-butylsulfonylphenyl)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 173145145

Frequently Asked Questions

What is the IUPAC name of 3-(4-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(4-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide (CID 4138208) is 3-(4-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(4-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(4-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is CCCCOc1ccc(C=CC(=O)Nc2nc(-c3ccccc3)cs2)cc1.
What is the InChIKey of 3-(4-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
The InChIKey is AGVPHWGKSQJDTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O2S/c1-2-3-15-26-19-12-9-17(10-13-19)11-14-21(25)24-22-23-20(16-27-22)18-7-5-4-6-8-18/h4-14,16H,2-3,15H2,1H3,(H,23,24,25).
What are the key properties of 3-(4-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide?
3-(4-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide has a molecular weight of 378.50 g/mol, XLogP of 5.64, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butoxyphenyl)-N-(4-phenyl-1,3-thiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 4138208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).