(3S)-1-(4-fluorobenzoyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

C24H25FN4O2S — CID 40804440

IUPAC(3S)-1-(4-fluorobenzoyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
SMILESCC(C)c1ccc(-c2nnc(NC(=O)[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)s2)cc1
InChIInChI=1S/C24H25FN4O2S/c1-15(2)16-5-7-17(8-6-16)22-27-28-24(32-22)26-21(30)19-4-3-13-29(14-19)23(31)18-9-11-20(25)12-10-18/h5-12,15,19H,3-4,13-14H2,1-2H3,(H,26,28,30)/t19-/m0/s1
InChIKeyPRZNWUINCLEJJN-IBGZPJMESA-N
MW452.56 g/mol
LogP4.96
Rot. Bonds5

About (3S)-1-(4-fluorobenzoyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

(3S)-1-(4-fluorobenzoyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (PubChem CID 40804440) has the molecular formula C24H25FN4O2S and a molecular weight of 452.56 g/mol. Its IUPAC name is (3S)-1-(4-fluorobenzoyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-(4-fluorobenzoyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
PubChem CID40804440
Molecular FormulaC24H25FN4O2S
Molecular Weight452.56 g/mol
Exact Mass452.17
IUPAC Name(3S)-1-(4-fluorobenzoyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
SMILESCC(C)c1ccc(-c2nnc(NC(=O)[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)s2)cc1
InChIInChI=1S/C24H25FN4O2S/c1-15(2)16-5-7-17(8-6-16)22-27-28-24(32-22)26-21(30)19-4-3-13-29(14-19)23(31)18-9-11-20(25)12-10-18/h5-12,15,19H,3-4,13-14H2,1-2H3,(H,26,28,30)/t19-/m0/s1
InChIKeyPRZNWUINCLEJJN-IBGZPJMESA-N
XLogP4.96
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.56
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-fluorobenzoyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 18103517
1-(4-chlorobenzoyl)-N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 51241893
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18275497
(3R)-1-(4-fluorobenzoyl)-N-(1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 29370440
N-[5-(furan-2-yl)-1,3,4-thiadiazol-2-yl]-1-(4-methylbenzoyl)piperidine-3-carboxamide
CID 47027078
1-(4-fluorobenzoyl)-N-methylpiperidine-3-carboxamide
CID 47128312
N-(3-carbamoyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 55461843
N-[1-(3,4-difluorophenyl)ethyl]-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 18103430
N-(2-chlorophenyl)-1-(4-fluorobenzoyl)piperidine-3-carboxamide
CID 51272015
1-(furan-2-carbonyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 16564266
1-(4-fluorobenzoyl)piperidine-3-carbohydrazide
CID 54793956
(3R)-1-(4-fluorobenzoyl)-N-(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)piperidine-3-carboxamide
CID 97262656

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-fluorobenzoyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3S)-1-(4-fluorobenzoyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (CID 40804440) is (3S)-1-(4-fluorobenzoyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3S)-1-(4-fluorobenzoyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3S)-1-(4-fluorobenzoyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is CC(C)c1ccc(-c2nnc(NC(=O)[C@H]3CCCN(C(=O)c4ccc(F)cc4)C3)s2)cc1.
What is the InChIKey of (3S)-1-(4-fluorobenzoyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The InChIKey is PRZNWUINCLEJJN-IBGZPJMESA-N. The full InChI is InChI=1S/C24H25FN4O2S/c1-15(2)16-5-7-17(8-6-16)22-27-28-24(32-22)26-21(30)19-4-3-13-29(14-19)23(31)18-9-11-20(25)12-10-18/h5-12,15,19H,3-4,13-14H2,1-2H3,(H,26,28,30)/t19-/m0/s1.
What are the key properties of (3S)-1-(4-fluorobenzoyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
(3S)-1-(4-fluorobenzoyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 452.56 g/mol, XLogP of 4.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-fluorobenzoyl)-N-[5-(4-propan-2-ylphenyl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 40804440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).