N-(3,4-dichlorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide

C20H17Cl2FN4OS — CID 90491191

IUPACN-(3,4-dichlorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C20H17Cl2FN4OS/c21-15-8-7-13(10-16(15)22)24-20(28)27-9-3-4-12(11-27)18-25-26-19(29-18)14-5-1-2-6-17(14)23/h1-2,5-8,10,12H,3-4,9,11H2,(H,24,28)
InChIKeyPKEQUWPVMWJZML-UHFFFAOYSA-N
MW451.35 g/mol
LogP6.06
Rot. Bonds3

About N-(3,4-dichlorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide

N-(3,4-dichlorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide (PubChem CID 90491191) has the molecular formula C20H17Cl2FN4OS and a molecular weight of 451.35 g/mol. Its IUPAC name is N-(3,4-dichlorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide.

Molecular Properties

Compound NameN-(3,4-dichlorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
PubChem CID90491191
Molecular FormulaC20H17Cl2FN4OS
Molecular Weight451.35 g/mol
Exact Mass450.05
IUPAC NameN-(3,4-dichlorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
SMILESO=C(Nc1ccc(Cl)c(Cl)c1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1
InChIInChI=1S/C20H17Cl2FN4OS/c21-15-8-7-13(10-16(15)22)24-20(28)27-9-3-4-12(11-27)18-25-26-19(29-18)14-5-1-2-6-17(14)23/h1-2,5-8,10,12H,3-4,9,11H2,(H,24,28)
InChIKeyPKEQUWPVMWJZML-UHFFFAOYSA-N
XLogP6.06
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.35
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-fluorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
CID 90491194
N-cyclopentyl-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide
CID 90540320
(E)-3-(2-chlorophenyl)-1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]prop-2-en-1-one
CID 71793094
5-[1-[(3-chloro-4-fluorophenyl)carbamoyl]piperidin-3-yl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46375879
3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 90491210
(4-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 90491079
[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-(4-phenylphenyl)methanone
CID 121069798
(3-bromophenyl)-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 90491078
1-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-2-propylpentan-1-one
CID 90540298
1-benzofuran-2-yl-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]methanone
CID 90491115
3-[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carbonyl]chromen-2-one
CID 90491152
[3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 90491137

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dichlorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide?
The IUPAC name of N-(3,4-dichlorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide (CID 90491191) is N-(3,4-dichlorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide.
What is the SMILES notation for N-(3,4-dichlorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide?
The canonical SMILES for N-(3,4-dichlorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide is O=C(Nc1ccc(Cl)c(Cl)c1)N1CCCC(c2nnc(-c3ccccc3F)s2)C1.
What is the InChIKey of N-(3,4-dichlorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide?
The InChIKey is PKEQUWPVMWJZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2FN4OS/c21-15-8-7-13(10-16(15)22)24-20(28)27-9-3-4-12(11-27)18-25-26-19(29-18)14-5-1-2-6-17(14)23/h1-2,5-8,10,12H,3-4,9,11H2,(H,24,28).
What are the key properties of N-(3,4-dichlorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide?
N-(3,4-dichlorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide has a molecular weight of 451.35 g/mol, XLogP of 6.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dichlorophenyl)-3-[5-(2-fluorophenyl)-1,3,4-thiadiazol-2-yl]piperidine-1-carboxamide is sourced from PubChem (CID 90491191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).