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

C23H19ClFN7O3S — CID 4874346

IUPACN-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)/N=c2\sn(-c3ccc(Cl)cc3)nc2C(=O)N2CCOCC2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C23H19ClFN7O3S/c1-14-19(27-29-31(14)17-8-4-16(25)5-9-17)21(33)26-22-20(23(34)30-10-12-35-13-11-30)28-32(36-22)18-6-2-15(24)3-7-18/h2-9H,10-13H2,1H3/b26-22-
InChIKeySEULXSPXQCHCFF-ROMGYVFFSA-N
MW527.97 g/mol
LogP2.83
Rot. Bonds4

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

N-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide (PubChem CID 4874346) has the molecular formula C23H19ClFN7O3S and a molecular weight of 527.97 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
PubChem CID4874346
Molecular FormulaC23H19ClFN7O3S
Molecular Weight527.97 g/mol
Exact Mass527.09
IUPAC NameN-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide
SMILESCc1c(C(=O)/N=c2\sn(-c3ccc(Cl)cc3)nc2C(=O)N2CCOCC2)nnn1-c1ccc(F)cc1
InChIInChI=1S/C23H19ClFN7O3S/c1-14-19(27-29-31(14)17-8-4-16(25)5-9-17)21(33)26-22-20(23(34)30-10-12-35-13-11-30)28-32(36-22)18-6-2-15(24)3-7-18/h2-9H,10-13H2,1H3/b26-22-
InChIKeySEULXSPXQCHCFF-ROMGYVFFSA-N
XLogP2.83
TPSA107.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.97
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide (CID 4874346) is N-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide is Cc1c(C(=O)/N=c2\sn(-c3ccc(Cl)cc3)nc2C(=O)N2CCOCC2)nnn1-c1ccc(F)cc1.
What is the InChIKey of N-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
The InChIKey is SEULXSPXQCHCFF-ROMGYVFFSA-N. The full InChI is InChI=1S/C23H19ClFN7O3S/c1-14-19(27-29-31(14)17-8-4-16(25)5-9-17)21(33)26-22-20(23(34)30-10-12-35-13-11-30)28-32(36-22)18-6-2-15(24)3-7-18/h2-9H,10-13H2,1H3/b26-22-.
What are the key properties of N-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide?
N-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide has a molecular weight of 527.97 g/mol, XLogP of 2.83, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-4-(morpholine-4-carbonyl)thiadiazol-5-ylidene]-1-(4-fluorophenyl)-5-methyltriazole-4-carboxamide is sourced from PubChem (CID 4874346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).