N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide

C19H23N3O3S — CID 4033609

IUPACN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2nnc(C3CCCCC3)s2)cc1OC
InChIInChI=1S/C19H23N3O3S/c1-24-15-10-8-13(12-16(15)25-2)9-11-17(23)20-19-22-21-18(26-19)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,20,22,23)
InChIKeySMLQUIAPFMMZLV-UHFFFAOYSA-N
MW373.48 g/mol
LogP4.25
Rot. Bonds6

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

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide (PubChem CID 4033609) has the molecular formula C19H23N3O3S and a molecular weight of 373.48 g/mol. Its IUPAC name is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
PubChem CID4033609
Molecular FormulaC19H23N3O3S
Molecular Weight373.48 g/mol
Exact Mass373.15
IUPAC NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
SMILESCOc1ccc(C=CC(=O)Nc2nnc(C3CCCCC3)s2)cc1OC
InChIInChI=1S/C19H23N3O3S/c1-24-15-10-8-13(12-16(15)25-2)9-11-17(23)20-19-22-21-18(26-19)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,20,22,23)
InChIKeySMLQUIAPFMMZLV-UHFFFAOYSA-N
XLogP4.25
TPSA73.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.48
LogP ≤ 54.25
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

(E)-N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enamide
CID 16572054
(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)-N-[5-[1-(4-chlorophenyl)-5-oxopyrrolidin-3-yl]-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 17203758
(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-(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
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-(2-methoxyphenyl)prop-2-enamide
CID 4812433
3-(3-chloro-4-methylphenyl)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 74615544
(E)-N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-phenylprop-2-enamide
CID 6163871
(E)-N-[5-(4-bromophenyl)-1,3,4-thiadiazol-2-yl]-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 16813987
N-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 3979929

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide (CID 4033609) is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide is COc1ccc(C=CC(=O)Nc2nnc(C3CCCCC3)s2)cc1OC.
What is the InChIKey of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
The InChIKey is SMLQUIAPFMMZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O3S/c1-24-15-10-8-13(12-16(15)25-2)9-11-17(23)20-19-22-21-18(26-19)14-6-4-3-5-7-14/h8-12,14H,3-7H2,1-2H3,(H,20,22,23).
What are the key properties of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide?
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide has a molecular weight of 373.48 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-3-(3,4-dimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 4033609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).