3-(3-chloro-4-methylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

C15H14ClN3OS — CID 74615544

IUPAC3-(3-chloro-4-methylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)Nc2nnc(C3CC3)s2)cc1Cl
InChIInChI=1S/C15H14ClN3OS/c1-9-2-3-10(8-12(9)16)4-7-13(20)17-15-19-18-14(21-15)11-5-6-11/h2-4,7-8,11H,5-6H2,1H3,(H,17,19,20)
InChIKeyHGSRXPQSPNGGCW-UHFFFAOYSA-N
MW319.82 g/mol
LogP4.03
Rot. Bonds4

About 3-(3-chloro-4-methylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide

3-(3-chloro-4-methylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (PubChem CID 74615544) has the molecular formula C15H14ClN3OS and a molecular weight of 319.82 g/mol. Its IUPAC name is 3-(3-chloro-4-methylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.

Molecular Properties

Compound Name3-(3-chloro-4-methylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
PubChem CID74615544
Molecular FormulaC15H14ClN3OS
Molecular Weight319.82 g/mol
Exact Mass319.05
IUPAC Name3-(3-chloro-4-methylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
SMILESCc1ccc(C=CC(=O)Nc2nnc(C3CC3)s2)cc1Cl
InChIInChI=1S/C15H14ClN3OS/c1-9-2-3-10(8-12(9)16)4-7-13(20)17-15-19-18-14(21-15)11-5-6-11/h2-4,7-8,11H,5-6H2,1H3,(H,17,19,20)
InChIKeyHGSRXPQSPNGGCW-UHFFFAOYSA-N
XLogP4.03
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.82
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide
CID 6214244
(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
CID 6163871
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4033609
(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,3-dichlorophenyl)prop-2-enamide
CID 30279764
(E)-N-[5-[1-(3-chloro-4-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 17203704
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-morpholin-4-ylsulfonylphenyl)prop-2-enamide
CID 4852771
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)but-2-enamide
CID 4799650
(E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 16572054
(E)-3-(4-methylphenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19182067
(E)-3-(4-chlorophenyl)-N-[5-(oxolan-2-yl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19182062
(E)-3-(4-chlorophenyl)-N-[5-[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 17203815
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(furan-2-yl)prop-2-enamide
CID 4812428

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-methylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The IUPAC name of 3-(3-chloro-4-methylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide (CID 74615544) is 3-(3-chloro-4-methylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide.
What is the SMILES notation for 3-(3-chloro-4-methylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The canonical SMILES for 3-(3-chloro-4-methylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is Cc1ccc(C=CC(=O)Nc2nnc(C3CC3)s2)cc1Cl.
What is the InChIKey of 3-(3-chloro-4-methylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
The InChIKey is HGSRXPQSPNGGCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3OS/c1-9-2-3-10(8-12(9)16)4-7-13(20)17-15-19-18-14(21-15)11-5-6-11/h2-4,7-8,11H,5-6H2,1H3,(H,17,19,20).
What are the key properties of 3-(3-chloro-4-methylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide?
3-(3-chloro-4-methylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide has a molecular weight of 319.82 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-methylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide is sourced from PubChem (CID 74615544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).