(E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide

C22H19N3O2S2 — CID 55784983

IUPAC(E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
SMILESCc1nc(NC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)sc1SCC#N
InChIInChI=1S/C22H19N3O2S2/c1-16-21(28-14-13-23)29-22(24-16)25-20(26)12-9-17-7-10-19(11-8-17)27-15-18-5-3-2-4-6-18/h2-12H,14-15H2,1H3,(H,24,25,26)/b12-9+
InChIKeyVAKWKQOVKULFGN-FMIVXFBMSA-N
MW421.55 g/mol
LogP5.30
Rot. Bonds8

About (E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide

(E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 55784983) has the molecular formula C22H19N3O2S2 and a molecular weight of 421.55 g/mol. Its IUPAC name is (E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
PubChem CID55784983
Molecular FormulaC22H19N3O2S2
Molecular Weight421.55 g/mol
Exact Mass421.09
IUPAC Name(E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
SMILESCc1nc(NC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)sc1SCC#N
InChIInChI=1S/C22H19N3O2S2/c1-16-21(28-14-13-23)29-22(24-16)25-20(26)12-9-17-7-10-19(11-8-17)27-15-18-5-3-2-4-6-18/h2-12H,14-15H2,1H3,(H,24,25,26)/b12-9+
InChIKeyVAKWKQOVKULFGN-FMIVXFBMSA-N
XLogP5.30
TPSA75.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.55
LogP ≤ 55.30
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

(E)-N-(4-methyl-5-methylsulfanyl-1,3-thiazol-2-yl)-3-[4-(pyridin-3-ylmethoxy)phenyl]prop-2-enamide
CID 167900342
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 1191389
(E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 55785367
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108767875
(E)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 19181660
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 53268809
(E)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 19195413
N-(2,6-dimethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 3591319
3-[4-[(4-methylphenyl)methoxy]phenyl]-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 5077526
N-(4,5-dimethyl-1,3-thiazol-2-yl)-3-(3-methoxy-4-phenylmethoxyphenyl)prop-2-enamide
CID 1180262
(E)-N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108756853
(E)-N-(3-ethylsulfanyl-1H-1,2,4-triazol-5-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108756561

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide (CID 55784983) is (E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide is Cc1nc(NC(=O)/C=C/c2ccc(OCc3ccccc3)cc2)sc1SCC#N.
What is the InChIKey of (E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is VAKWKQOVKULFGN-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H19N3O2S2/c1-16-21(28-14-13-23)29-22(24-16)25-20(26)12-9-17-7-10-19(11-8-17)27-15-18-5-3-2-4-6-18/h2-12H,14-15H2,1H3,(H,24,25,26)/b12-9+.
What are the key properties of (E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide?
(E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 421.55 g/mol, XLogP of 5.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 55784983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).