N-(3-chlorophenyl)-5-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

C21H18ClFN4O2S — CID 93070622

IUPACN-(3-chlorophenyl)-5-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1nnc([C@H]2CCCN(C(=O)c3cccc(F)c3)C2)s1
InChIInChI=1S/C21H18ClFN4O2S/c22-15-6-2-8-17(11-15)24-18(28)20-26-25-19(30-20)14-5-3-9-27(12-14)21(29)13-4-1-7-16(23)10-13/h1-2,4,6-8,10-11,14H,3,5,9,12H2,(H,24,28)/t14-/m0/s1
InChIKeyZDHJVEXBDWTXCR-AWEZNQCLSA-N
MW444.92 g/mol
LogP4.60
Rot. Bonds4

About N-(3-chlorophenyl)-5-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide

N-(3-chlorophenyl)-5-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 93070622) has the molecular formula C21H18ClFN4O2S and a molecular weight of 444.92 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID93070622
Molecular FormulaC21H18ClFN4O2S
Molecular Weight444.92 g/mol
Exact Mass444.08
IUPAC NameN-(3-chlorophenyl)-5-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Nc1cccc(Cl)c1)c1nnc([C@H]2CCCN(C(=O)c3cccc(F)c3)C2)s1
InChIInChI=1S/C21H18ClFN4O2S/c22-15-6-2-8-17(11-15)24-18(28)20-26-25-19(30-20)14-5-3-9-27(12-14)21(29)13-4-1-7-16(23)10-13/h1-2,4,6-8,10-11,14H,3,5,9,12H2,(H,24,28)/t14-/m0/s1
InChIKeyZDHJVEXBDWTXCR-AWEZNQCLSA-N
XLogP4.60
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.92
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chlorophenyl)-5-[(3S)-1-(3-methoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088605
N-(3-fluorophenyl)-5-[1-(4-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50817252
N-(3-chlorophenyl)-5-[1-(3,5-dimethoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50817173
5-[(3R)-1-(3,5-dimethoxybenzoyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088556
N-(3-chlorophenyl)-5-[(3S)-1-(cyclobutanecarbonyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088610
N-(3-chlorophenyl)-5-[(3S)-1-(2-methylbenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088629
N-(3-chlorophenyl)-5-[1-(4-ethoxybenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 50817044
N-(3-chlorophenyl)-5-[(3S)-1-(2-methylpropanoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94088665
5-[1-(cyclopropanecarbonyl)piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50817188
5-[(3S)-1-[(5-chloro-2-methylphenyl)carbamoyl]piperidin-3-yl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92879633
5-[(3R)-1-benzoylpiperidin-3-yl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088378
5-[(3R)-1-butanoylpiperidin-3-yl]-N-(3-chlorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 94088664

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide (CID 93070622) is N-(3-chlorophenyl)-5-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is O=C(Nc1cccc(Cl)c1)c1nnc([C@H]2CCCN(C(=O)c3cccc(F)c3)C2)s1.
What is the InChIKey of N-(3-chlorophenyl)-5-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is ZDHJVEXBDWTXCR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H18ClFN4O2S/c22-15-6-2-8-17(11-15)24-18(28)20-26-25-19(30-20)14-5-3-9-27(12-14)21(29)13-4-1-7-16(23)10-13/h1-2,4,6-8,10-11,14H,3,5,9,12H2,(H,24,28)/t14-/m0/s1.
What are the key properties of N-(3-chlorophenyl)-5-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 444.92 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[(3S)-1-(3-fluorobenzoyl)piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 93070622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).