N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide

C21H26N2O4S — CID 5199051

IUPACN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
SMILESCCCCCOc1ccc(C=CC(=O)Nc2nc(C)c(C(C)=O)s2)cc1OC
InChIInChI=1S/C21H26N2O4S/c1-5-6-7-12-27-17-10-8-16(13-18(17)26-4)9-11-19(25)23-21-22-14(2)20(28-21)15(3)24/h8-11,13H,5-7,12H2,1-4H3,(H,22,23,25)
InChIKeyIOOTZKDUTIRKCT-UHFFFAOYSA-N
MW402.52 g/mol
LogP4.88
Rot. Bonds10

About N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide

N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide (PubChem CID 5199051) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
PubChem CID5199051
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC NameN-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
SMILESCCCCCOc1ccc(C=CC(=O)Nc2nc(C)c(C(C)=O)s2)cc1OC
InChIInChI=1S/C21H26N2O4S/c1-5-6-7-12-27-17-10-8-16(13-18(17)26-4)9-11-19(25)23-21-22-14(2)20(28-21)15(3)24/h8-11,13H,5-7,12H2,1-4H3,(H,22,23,25)
InChIKeyIOOTZKDUTIRKCT-UHFFFAOYSA-N
XLogP4.88
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

ethyl 2-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 19171599
(E)-N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enamide
CID 1194432
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-methyl-1,3-thiazole-5-carboxylate
CID 1022746
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(5-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26197747
(E)-N-[4-(4-fluorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 19211742
(E)-3-(4-butoxy-3-methoxyphenyl)-N-(4-methyl-1,3-thiazol-2-yl)prop-2-enamide
CID 26362707
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 4187510
N-(3,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4086044
(E)-N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19212097
N-[4-(3-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 4128820
(E)-3-(4-hexoxy-3-methoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534554
N-[4-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 4074908

Frequently Asked Questions

What is the IUPAC name of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The IUPAC name of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide (CID 5199051) is N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide is CCCCCOc1ccc(C=CC(=O)Nc2nc(C)c(C(C)=O)s2)cc1OC.
What is the InChIKey of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
The InChIKey is IOOTZKDUTIRKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S/c1-5-6-7-12-27-17-10-8-16(13-18(17)26-4)9-11-19(25)23-21-22-14(2)20(28-21)15(3)24/h8-11,13H,5-7,12H2,1-4H3,(H,22,23,25).
What are the key properties of N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide?
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide has a molecular weight of 402.52 g/mol, XLogP of 4.88, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide is sourced from PubChem (CID 5199051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).