(Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide

C18H17FN4OS — CID 170918554

IUPAC(Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(F)cc1)C(=O)Nc1nnc(C2CCCCC2)s1
InChIInChI=1S/C18H17FN4OS/c19-15-8-6-12(7-9-15)10-14(11-20)16(24)21-18-23-22-17(25-18)13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,21,23,24)/b14-10-
InChIKeyNLWLBZLWKNOUFN-UVTDQMKNSA-N
MW356.43 g/mol
LogP4.27
Rot. Bonds4

About (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide

(Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide (PubChem CID 170918554) has the molecular formula C18H17FN4OS and a molecular weight of 356.43 g/mol. Its IUPAC name is (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
PubChem CID170918554
Molecular FormulaC18H17FN4OS
Molecular Weight356.43 g/mol
Exact Mass356.11
IUPAC Name(Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide
SMILESN#C/C(=C/c1ccc(F)cc1)C(=O)Nc1nnc(C2CCCCC2)s1
InChIInChI=1S/C18H17FN4OS/c19-15-8-6-12(7-9-15)10-14(11-20)16(24)21-18-23-22-17(25-18)13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,21,23,24)/b14-10-
InChIKeyNLWLBZLWKNOUFN-UVTDQMKNSA-N
XLogP4.27
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(4-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 170915681
2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[1-(3-nitrophenyl)pyrrol-2-yl]prop-2-enamide
CID 171333189
3-[5-[(Z)-2-cyano-3-[(5-cyclohexyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 170918557
1-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(2,4-difluorophenyl)urea
CID 39891630
(E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
CID 19227203
(Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[5-(2-methyl-5-nitrophenyl)furan-2-yl]prop-2-enamide
CID 170918850
(Z)-3-[1-(2-chloro-5-nitrophenyl)pyrrol-2-yl]-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170915865
(E)-2-cyano-3-(4-fluorophenyl)-N-[5-[(4-fluorophenyl)methyl]-1,3-thiazol-2-yl]prop-2-enamide
CID 1190864
2-cyano-3-(4-propan-2-ylphenyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 2790450
(E)-2-cyano-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2,5-dimethyl-1-propylpyrrol-3-yl)prop-2-enamide
CID 31509547
[4-[(Z)-2-cyano-3-[(5-ethylsulfonyl-1,3,4-thiadiazol-2-yl)amino]-3-oxoprop-1-enyl]phenyl] 4-fluorobenzoate
CID 170914636
(E)-2-cyano-N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-(4-hydroxyphenyl)prop-2-enamide
CID 11449433

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide (CID 170918554) is (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide is N#C/C(=C/c1ccc(F)cc1)C(=O)Nc1nnc(C2CCCCC2)s1.
What is the InChIKey of (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
The InChIKey is NLWLBZLWKNOUFN-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H17FN4OS/c19-15-8-6-12(7-9-15)10-14(11-20)16(24)21-18-23-22-17(25-18)13-4-2-1-3-5-13/h6-10,13H,1-5H2,(H,21,23,24)/b14-10-.
What are the key properties of (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide?
(Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide has a molecular weight of 356.43 g/mol, XLogP of 4.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(4-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 170918554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).