N-butyl-6-fluoro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide;N-butyl-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide

C42H47FN8O4S2 — CID 67230386

IUPACN-butyl-6-fluoro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide;N-butyl-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
SMILESCCCCN(C(=O)c1cccc(F)n1)c1nnc(-c2cc(C)c(OC)c(C)c2)s1.CCCCN(C(=O)c1ccccn1)c1nnc(-c2cc(C)c(OC)c(C)c2)s1
InChIInChI=1S/C21H23FN4O2S.C21H24N4O2S/c1-5-6-10-26(20(27)16-8-7-9-17(22)23-16)21-25-24-19(29-21)15-11-13(2)18(28-4)14(3)12-15;1-5-6-11-25(20(26)17-9-7-8-10-22-17)21-24-23-19(28-21)16-12-14(2)18(27-4)15(3)13-16/h7-9,11-12H,5-6,10H2,1-4H3;7-10,12-13H,5-6,11H2,1-4H3
InChIKeyITOBUFYZFNEZEX-UHFFFAOYSA-N
MW811.02 g/mol
LogP9.48
Rot. Bonds14

About N-butyl-6-fluoro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide;N-butyl-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide

N-butyl-6-fluoro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide;N-butyl-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide (PubChem CID 67230386) has the molecular formula C42H47FN8O4S2 and a molecular weight of 811.02 g/mol. Its IUPAC name is N-butyl-6-fluoro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide;N-butyl-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-butyl-6-fluoro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide;N-butyl-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
PubChem CID67230386
Molecular FormulaC42H47FN8O4S2
Molecular Weight811.02 g/mol
Exact Mass810.31
IUPAC NameN-butyl-6-fluoro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide;N-butyl-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide
SMILESCCCCN(C(=O)c1cccc(F)n1)c1nnc(-c2cc(C)c(OC)c(C)c2)s1.CCCCN(C(=O)c1ccccn1)c1nnc(-c2cc(C)c(OC)c(C)c2)s1
InChIInChI=1S/C21H23FN4O2S.C21H24N4O2S/c1-5-6-10-26(20(27)16-8-7-9-17(22)23-16)21-25-24-19(29-21)15-11-13(2)18(28-4)14(3)12-15;1-5-6-11-25(20(26)17-9-7-8-10-22-17)21-24-23-19(28-21)16-12-14(2)18(27-4)15(3)13-16/h7-9,11-12H,5-6,10H2,1-4H3;7-10,12-13H,5-6,11H2,1-4H3
InChIKeyITOBUFYZFNEZEX-UHFFFAOYSA-N
XLogP9.48
TPSA136.42 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500811.02
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze N-butyl-6-fluoro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide;N-butyl-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide with MolForge

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Related Compounds

N-butyl-3-methyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3212745
N-butyl-3-chloro-2-fluoro-N-[5-(4-formyl-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 58390915
N-butyl-2-methoxy-N-[5-(3-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230606
3-[[4-[5-[butyl-(2-chlorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]benzoyl]amino]propanoic acid;2-fluoro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]-N-(2-phenylethyl)benzamide
CID 87317291
N-butyl-6-fluoro-N-phenylpyridine-2-carboxamide
CID 115497112
N-butyl-N-[5-[4-[2-(3,3-dihydrazinylprop-2-enylideneamino)ethoxy]-3,5-dimethylphenyl]-1,3,4-thiadiazol-2-yl]-2-fluorobenzamide
CID 123776091
4-[2-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethylamino]cyclohexane-1-carboxylic acid
CID 67051910
propan-2-yl 3-[4-[5-[butyl-(2-fluorobenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenyl]propanoate
CID 70895176
N-butyl-N-[5-(4-formylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 58390901
4-phenyl-N-propyl-N-[5-(3,4,5-trimethoxyphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3216733
N-butyl-4-methyl-N-[5-(2-methylphenyl)-1,3,4-thiadiazol-2-yl]benzamide
CID 3230545
1-[2-[4-[5-[butyl-(2-methylbenzoyl)amino]-1,3,4-thiadiazol-2-yl]-2,6-dimethylphenoxy]ethyl]pyrrolidine-2-carboxylic acid
CID 51037811

Frequently Asked Questions

What is the IUPAC name of N-butyl-6-fluoro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide;N-butyl-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-butyl-6-fluoro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide;N-butyl-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide (CID 67230386) is N-butyl-6-fluoro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide;N-butyl-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-butyl-6-fluoro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide;N-butyl-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-butyl-6-fluoro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide;N-butyl-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide is CCCCN(C(=O)c1cccc(F)n1)c1nnc(-c2cc(C)c(OC)c(C)c2)s1.CCCCN(C(=O)c1ccccn1)c1nnc(-c2cc(C)c(OC)c(C)c2)s1.
What is the InChIKey of N-butyl-6-fluoro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide;N-butyl-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide?
The InChIKey is ITOBUFYZFNEZEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O2S.C21H24N4O2S/c1-5-6-10-26(20(27)16-8-7-9-17(22)23-16)21-25-24-19(29-21)15-11-13(2)18(28-4)14(3)12-15;1-5-6-11-25(20(26)17-9-7-8-10-22-17)21-24-23-19(28-21)16-12-14(2)18(27-4)15(3)13-16/h7-9,11-12H,5-6,10H2,1-4H3;7-10,12-13H,5-6,11H2,1-4H3.
What are the key properties of N-butyl-6-fluoro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide;N-butyl-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide?
N-butyl-6-fluoro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide;N-butyl-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide has a molecular weight of 811.02 g/mol, XLogP of 9.48, 14 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-6-fluoro-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide;N-butyl-N-[5-(4-methoxy-3,5-dimethylphenyl)-1,3,4-thiadiazol-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 67230386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).