(E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride

C18H16ClN3O2S — CID 175653157

IUPAC(E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1ccccc1)Nc1nnc(COc2ccccc2)s1
InChIInChI=1S/C18H15N3O2S.ClH/c22-16(12-11-14-7-3-1-4-8-14)19-18-21-20-17(24-18)13-23-15-9-5-2-6-10-15;/h1-12H,13H2,(H,19,21,22);1H/b12-11+;
InChIKeyPWJPXRDORPIKGN-CALJPSDSSA-N
MW373.87 g/mol
LogP4.19
Rot. Bonds6

About (E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride

(E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride (PubChem CID 175653157) has the molecular formula C18H16ClN3O2S and a molecular weight of 373.87 g/mol. Its IUPAC name is (E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride.

Molecular Properties

Compound Name(E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride
PubChem CID175653157
Molecular FormulaC18H16ClN3O2S
Molecular Weight373.87 g/mol
Exact Mass373.07
IUPAC Name(E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride
SMILESCl.O=C(/C=C/c1ccccc1)Nc1nnc(COc2ccccc2)s1
InChIInChI=1S/C18H15N3O2S.ClH/c22-16(12-11-14-7-3-1-4-8-14)19-18-21-20-17(24-18)13-23-15-9-5-2-6-10-15;/h1-12H,13H2,(H,19,21,22);1H/b12-11+;
InChIKeyPWJPXRDORPIKGN-CALJPSDSSA-N
XLogP4.19
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.87
LogP ≤ 54.19
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
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-(4-phenylmethoxyphenyl)prop-2-enamide
CID 1191389
2-phenoxy-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]acetamide
CID 872730
(E)-N-[5-[2-(dimethylamino)ethyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 134700225
N-[5-[(2-fluorophenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 921255
(E)-N-[5-(benzenesulfonylmethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 17320573
N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-2-phenylacetamide
CID 805078
N-[5-[(4-chlorophenoxy)methyl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 3457731
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-propoxyphenyl)prop-2-enamide
CID 2791702
(E)-3-phenyl-N-(5-thiophen-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 879449
3-(4-chlorophenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 890740
N-[5-[(3,4-dimethoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide
CID 1398370

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride?
The IUPAC name of (E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride (CID 175653157) is (E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride.
What is the SMILES notation for (E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride?
The canonical SMILES for (E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride is Cl.O=C(/C=C/c1ccccc1)Nc1nnc(COc2ccccc2)s1.
What is the InChIKey of (E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride?
The InChIKey is PWJPXRDORPIKGN-CALJPSDSSA-N. The full InChI is InChI=1S/C18H15N3O2S.ClH/c22-16(12-11-14-7-3-1-4-8-14)19-18-21-20-17(24-18)13-23-15-9-5-2-6-10-15;/h1-12H,13H2,(H,19,21,22);1H/b12-11+;.
What are the key properties of (E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride?
(E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride has a molecular weight of 373.87 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(phenoxymethyl)-1,3,4-thiadiazol-2-yl]-3-phenylprop-2-enamide;hydrochloride is sourced from PubChem (CID 175653157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).