N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide

C29H23ClFN7O2S — CID 17038416

IUPACN-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide
SMILESO=C(/N=c1\sn(-c2ccc(Cl)cc2)nc1C(=O)N1CCCCC1)c1nnn(-c2ccc(F)cc2)c1-c1ccccc1
InChIInChI=1S/C29H23ClFN7O2S/c30-20-9-13-23(14-10-20)38-34-25(29(40)36-17-5-2-6-18-36)28(41-38)32-27(39)24-26(19-7-3-1-4-8-19)37(35-33-24)22-15-11-21(31)12-16-22/h1,3-4,7-16H,2,5-6,17-18H2/b32-28-
InChIKeyCKETZZSVFDLFKF-BLCKFSMSSA-N
MW588.07 g/mol
LogP5.34
Rot. Bonds5

About N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide

N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide (PubChem CID 17038416) has the molecular formula C29H23ClFN7O2S and a molecular weight of 588.07 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide
PubChem CID17038416
Molecular FormulaC29H23ClFN7O2S
Molecular Weight588.07 g/mol
Exact Mass587.13
IUPAC NameN-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide
SMILESO=C(/N=c1\sn(-c2ccc(Cl)cc2)nc1C(=O)N1CCCCC1)c1nnn(-c2ccc(F)cc2)c1-c1ccccc1
InChIInChI=1S/C29H23ClFN7O2S/c30-20-9-13-23(14-10-20)38-34-25(29(40)36-17-5-2-6-18-36)28(41-38)32-27(39)24-26(19-7-3-1-4-8-19)37(35-33-24)22-15-11-21(31)12-16-22/h1,3-4,7-16H,2,5-6,17-18H2/b32-28-
InChIKeyCKETZZSVFDLFKF-BLCKFSMSSA-N
XLogP5.34
TPSA98.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.07
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 4874346
2,4-dichloro-N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]benzamide
CID 4979626
[5-amino-1-(4-chlorophenyl)triazol-4-yl]-piperidin-1-ylmethanone
CID 6498260
azepan-1-yl-[1-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]methanone
CID 50745653
(NE)-4-chloro-N-[2-(4-methoxyphenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]benzenesulfonamide
CID 22308288
[1-(4-chlorophenyl)-5-pyridin-3-yltriazol-4-yl]-thiomorpholin-4-ylmethanone
CID 53037097
4-chloro-N-[2-(4-methoxyphenyl)-4-(morpholine-4-carbonyl)thiadiazol-5-ylidene]benzamide
CID 17038448
1,5-diphenyltriazole-4-carboxylic acid
CID 7009913
ethane;(4-methyl-1,5-diphenylpyrazol-3-yl)-piperidin-1-ylmethanone
CID 171543540
1-(3,5-difluorophenyl)-5-phenyltriazole-4-carboxylic acid
CID 56768653
[1-(4-bromophenyl)-5-(4-chlorophenyl)-3-(2-hydroxyphenyl)pyrazol-4-yl]-piperidin-1-ylmethanone
CID 137182581
[1-(4-fluoro-3-methylphenyl)-5-pyridin-4-yltriazol-4-yl]-(4-phenylpiperazin-1-yl)methanone
CID 53123656

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide (CID 17038416) is N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide is O=C(/N=c1\sn(-c2ccc(Cl)cc2)nc1C(=O)N1CCCCC1)c1nnn(-c2ccc(F)cc2)c1-c1ccccc1.
What is the InChIKey of N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide?
The InChIKey is CKETZZSVFDLFKF-BLCKFSMSSA-N. The full InChI is InChI=1S/C29H23ClFN7O2S/c30-20-9-13-23(14-10-20)38-34-25(29(40)36-17-5-2-6-18-36)28(41-38)32-27(39)24-26(19-7-3-1-4-8-19)37(35-33-24)22-15-11-21(31)12-16-22/h1,3-4,7-16H,2,5-6,17-18H2/b32-28-.
What are the key properties of N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide?
N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide has a molecular weight of 588.07 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-4-(piperidine-1-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-phenyltriazole-4-carboxamide is sourced from PubChem (CID 17038416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).