N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide

C19H17N3O2S — CID 1191389

IUPACN-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
SMILESCc1nnc(NC(=O)C=Cc2ccc(OCc3ccccc3)cc2)s1
InChIInChI=1S/C19H17N3O2S/c1-14-21-22-19(25-14)20-18(23)12-9-15-7-10-17(11-8-15)24-13-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,20,22,23)
InChIKeyCMSZZLVJEFGVGH-UHFFFAOYSA-N
MW351.43 g/mol
LogP4.08
Rot. Bonds6

About N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide

N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide (PubChem CID 1191389) has the molecular formula C19H17N3O2S and a molecular weight of 351.43 g/mol. Its IUPAC name is N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
PubChem CID1191389
Molecular FormulaC19H17N3O2S
Molecular Weight351.43 g/mol
Exact Mass351.10
IUPAC NameN-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
SMILESCc1nnc(NC(=O)C=Cc2ccc(OCc3ccccc3)cc2)s1
InChIInChI=1S/C19H17N3O2S/c1-14-21-22-19(25-14)20-18(23)12-9-15-7-10-17(11-8-15)24-13-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,20,22,23)
InChIKeyCMSZZLVJEFGVGH-UHFFFAOYSA-N
XLogP4.08
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 19181660
(E)-N-(5-pentan-3-yl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 19195413
(E)-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 55494367
N-(2,6-dimethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 3591319
(E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride
CID 175653157
(E)-N-(6-ethyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108767875
(E)-N-[5-(cyanomethylsulfanyl)-4-methyl-1,3-thiazol-2-yl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 55784983
(E)-N-(6-tert-butyl-1,3-benzothiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 53268809
N-(4-ethylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 3591323
(E)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 108760285
4-methyl-N'-[(E)-3-(4-phenylmethoxyphenyl)prop-2-enoyl]benzohydrazide
CID 22831284
(E)-N-(3-bromo-2-methylphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 6260873

Frequently Asked Questions

What is the IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The IUPAC name of N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide (CID 1191389) is N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide is Cc1nnc(NC(=O)C=Cc2ccc(OCc3ccccc3)cc2)s1.
What is the InChIKey of N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
The InChIKey is CMSZZLVJEFGVGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O2S/c1-14-21-22-19(25-14)20-18(23)12-9-15-7-10-17(11-8-15)24-13-16-5-3-2-4-6-16/h2-12H,13H2,1H3,(H,20,22,23).
What are the key properties of N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide?
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide has a molecular weight of 351.43 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 1191389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).