(E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

C19H21F2N3O3S — CID 16572054

IUPAC(E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nnc(C3CCCCC3)s2)ccc1OC(F)F
InChIInChI=1S/C19H21F2N3O3S/c1-26-15-11-12(7-9-14(15)27-18(20)21)8-10-16(25)22-19-24-23-17(28-19)13-5-3-2-4-6-13/h7-11,13,18H,2-6H2,1H3,(H,22,24,25)/b10-8+
InChIKeyGFCBQIUVECWSTR-CSKARUKUSA-N
MW409.46 g/mol
LogP4.85
Rot. Bonds7

About (E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide

(E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (PubChem CID 16572054) has the molecular formula C19H21F2N3O3S and a molecular weight of 409.46 g/mol. Its IUPAC name is (E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
PubChem CID16572054
Molecular FormulaC19H21F2N3O3S
Molecular Weight409.46 g/mol
Exact Mass409.13
IUPAC Name(E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2nnc(C3CCCCC3)s2)ccc1OC(F)F
InChIInChI=1S/C19H21F2N3O3S/c1-26-15-11-12(7-9-14(15)27-18(20)21)8-10-16(25)22-19-24-23-17(28-19)13-5-3-2-4-6-13/h7-11,13,18H,2-6H2,1H3,(H,22,24,25)/b10-8+
InChIKeyGFCBQIUVECWSTR-CSKARUKUSA-N
XLogP4.85
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.46
LogP ≤ 54.85
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

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 4033609
(E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 1293985
(E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[3-methoxy-4-[(2-methylphenyl)methoxy]phenyl]prop-2-enamide
CID 19177014
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-[5-[(2R)-oxolan-2-yl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 1194426
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-(4,5-dimethyl-1,3-thiazol-2-yl)prop-2-enamide
CID 8797641
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 25497188
N-(1,3-benzothiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 4598835
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 4812433
(E)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 17203758
3-(3-chloro-4-methylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 74615544
(E)-3-(5-bromo-2-methoxyphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 19229102
(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(4-methylphenyl)prop-2-enamide
CID 6214244

Frequently Asked Questions

What is the IUPAC name of (E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The IUPAC name of (E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide (CID 16572054) is (E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The canonical SMILES for (E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is COc1cc(/C=C/C(=O)Nc2nnc(C3CCCCC3)s2)ccc1OC(F)F.
What is the InChIKey of (E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
The InChIKey is GFCBQIUVECWSTR-CSKARUKUSA-N. The full InChI is InChI=1S/C19H21F2N3O3S/c1-26-15-11-12(7-9-14(15)27-18(20)21)8-10-16(25)22-19-24-23-17(28-19)13-5-3-2-4-6-13/h7-11,13,18H,2-6H2,1H3,(H,22,24,25)/b10-8+.
What are the key properties of (E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide?
(E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide has a molecular weight of 409.46 g/mol, XLogP of 4.85, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 16572054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).