4-(5-cyano-2-methoxyphenyl)-6-methyl-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

C21H19N5O3S2 — CID 176913714

IUPAC4-(5-cyano-2-methoxyphenyl)-6-methyl-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILESCOc1ccc(C#N)cc1-c1cc(C)ncc1C(=O)Nc1nnc(SC2CCOC2)s1
InChIInChI=1S/C21H19N5O3S2/c1-12-7-15(16-8-13(9-22)3-4-18(16)28-2)17(10-23-12)19(27)24-20-25-26-21(31-20)30-14-5-6-29-11-14/h3-4,7-8,10,14H,5-6,11H2,1-2H3,(H,24,25,27)
InChIKeySGPCEXRJSSPBMK-UHFFFAOYSA-N
MW453.55 g/mol
LogP3.92
Rot. Bonds6

About 4-(5-cyano-2-methoxyphenyl)-6-methyl-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide

4-(5-cyano-2-methoxyphenyl)-6-methyl-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (PubChem CID 176913714) has the molecular formula C21H19N5O3S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 4-(5-cyano-2-methoxyphenyl)-6-methyl-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name4-(5-cyano-2-methoxyphenyl)-6-methyl-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
PubChem CID176913714
Molecular FormulaC21H19N5O3S2
Molecular Weight453.55 g/mol
Exact Mass453.09
IUPAC Name4-(5-cyano-2-methoxyphenyl)-6-methyl-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
SMILESCOc1ccc(C#N)cc1-c1cc(C)ncc1C(=O)Nc1nnc(SC2CCOC2)s1
InChIInChI=1S/C21H19N5O3S2/c1-12-7-15(16-8-13(9-22)3-4-18(16)28-2)17(10-23-12)19(27)24-20-25-26-21(31-20)30-14-5-6-29-11-14/h3-4,7-8,10,14H,5-6,11H2,1-2H3,(H,24,25,27)
InChIKeySGPCEXRJSSPBMK-UHFFFAOYSA-N
XLogP3.92
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}

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Related Compounds

4-[5-methoxy-2-(trifluoromethyl)-4-pyridinyl]-6-(4-methyl-6-oxopyridazin-1-yl)-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 176913694
4-(5-cyano-2-methoxyphenyl)-N-(5-cyclopropylsulfonyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)-6-methylpyridine-3-carboxamide
CID 176833547
4-(2-chloro-5-methoxy-4-pyridinyl)-6-methyl-N-[5-[[(3S)-oxolan-3-yl]methoxy]-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide
CID 163391355
4-(5-cyano-2-methoxyphenyl)-N-[6-(5-cyclopropyl-2-pyridinyl)-[1,3]thiazolo[4,5-b]pyrazin-2-yl]-6-methylpyridine-3-carboxamide
CID 168984906
4-(5-cyano-2-methoxyphenyl)-6-methyl-N-[5-[(1R,2R)-2-methylcyclobutanecarbonyl]-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide
CID 176833484
4-(5-cyano-2-methoxyphenyl)-N-(5-cyclobutylsulfonyl-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl)-6-methylpyridine-3-carboxamide
CID 176832862
4-(5-cyano-2-methoxyphenyl)-6-methyl-N-[5-(oxolane-2-carbonyl)-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]pyridine-3-carboxamide
CID 176833113
4-(5-cyano-2-methoxyphenyl)-6-methylpyridine-3-carboxylic acid
CID 155342269
4-(5-cyano-2-methoxyphenyl)-6-methyl-N-[5-(3-methylcyclobutanecarbonyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]pyridine-3-carboxamide
CID 176834363
4-(5-cyano-2-methoxyphenyl)-N-[5-(cyclopentylsulfamoyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]-6-methylpyridine-3-carboxamide
CID 176834401
N-[5-[(4-hydroxycyclohexyl)methoxy]-1,3,4-thiadiazol-2-yl]-4-(5-methoxy-2-methyl-4-pyridinyl)-6-methylpyridine-3-carboxamide
CID 163391306
4-(2-cyclopropyl-5-methoxy-4-pyridinyl)-N-(5-methoxy-1,3,4-thiadiazol-2-yl)-6-methylpyridine-3-carboxamide
CID 166163160

Frequently Asked Questions

What is the IUPAC name of 4-(5-cyano-2-methoxyphenyl)-6-methyl-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The IUPAC name of 4-(5-cyano-2-methoxyphenyl)-6-methyl-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide (CID 176913714) is 4-(5-cyano-2-methoxyphenyl)-6-methyl-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 4-(5-cyano-2-methoxyphenyl)-6-methyl-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 4-(5-cyano-2-methoxyphenyl)-6-methyl-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is COc1ccc(C#N)cc1-c1cc(C)ncc1C(=O)Nc1nnc(SC2CCOC2)s1.
What is the InChIKey of 4-(5-cyano-2-methoxyphenyl)-6-methyl-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
The InChIKey is SGPCEXRJSSPBMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O3S2/c1-12-7-15(16-8-13(9-22)3-4-18(16)28-2)17(10-23-12)19(27)24-20-25-26-21(31-20)30-14-5-6-29-11-14/h3-4,7-8,10,14H,5-6,11H2,1-2H3,(H,24,25,27).
What are the key properties of 4-(5-cyano-2-methoxyphenyl)-6-methyl-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide?
4-(5-cyano-2-methoxyphenyl)-6-methyl-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide has a molecular weight of 453.55 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-cyano-2-methoxyphenyl)-6-methyl-N-[5-(oxolan-3-ylsulfanyl)-1,3,4-thiadiazol-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 176913714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).