N-(4-fluorophenyl)-5-[(3R)-3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

C22H22FN5O4S — CID 92871514

IUPACN-(4-fluorophenyl)-5-[(3R)-3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2CCCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)o1
InChIInChI=1S/C22H22FN5O4S/c1-13-4-9-17(32-13)11-24-18(29)14-3-2-10-28(12-14)22(31)21-27-26-20(33-21)19(30)25-16-7-5-15(23)6-8-16/h4-9,14H,2-3,10-12H2,1H3,(H,24,29)(H,25,30)/t14-/m1/s1
InChIKeyOMPDAJQPMNHESI-CQSZACIVSA-N
MW471.51 g/mol
LogP3.00
Rot. Bonds6

About N-(4-fluorophenyl)-5-[(3R)-3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide

N-(4-fluorophenyl)-5-[(3R)-3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 92871514) has the molecular formula C22H22FN5O4S and a molecular weight of 471.51 g/mol. Its IUPAC name is N-(4-fluorophenyl)-5-[(3R)-3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(4-fluorophenyl)-5-[(3R)-3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID92871514
Molecular FormulaC22H22FN5O4S
Molecular Weight471.51 g/mol
Exact Mass471.14
IUPAC NameN-(4-fluorophenyl)-5-[(3R)-3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2CCCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)o1
InChIInChI=1S/C22H22FN5O4S/c1-13-4-9-17(32-13)11-24-18(29)14-3-2-10-28(12-14)22(31)21-27-26-20(33-21)19(30)25-16-7-5-15(23)6-8-16/h4-9,14H,2-3,10-12H2,1H3,(H,24,29)(H,25,30)/t14-/m1/s1
InChIKeyOMPDAJQPMNHESI-CQSZACIVSA-N
XLogP3.00
TPSA117.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chlorophenyl)-5-[3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 46330760
N-(4-chlorophenyl)-5-[(3R)-3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92871566
5-[(3S)-3-[(4-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890696
N-(4-fluorophenyl)-5-[(3R)-3-[(2-methoxyphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890455
N-(4-fluorophenyl)-5-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 50787215
5-[3-[(3-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 50787281
N-(4-fluorophenyl)-5-[(3S)-3-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890470
5-[(3R)-3-[(4-ethylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890565
5-[(3R)-3-[(4-chlorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 92890497
N-(4-methylphenyl)-5-[(3R)-3-[(3-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide
CID 92890523
5-[(3S)-3-[(2-fluorophenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890720
5-[(3S)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 92890732

Frequently Asked Questions

What is the IUPAC name of N-(4-fluorophenyl)-5-[(3R)-3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(4-fluorophenyl)-5-[(3R)-3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide (CID 92871514) is N-(4-fluorophenyl)-5-[(3R)-3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(4-fluorophenyl)-5-[(3R)-3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(4-fluorophenyl)-5-[(3R)-3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(CNC(=O)[C@@H]2CCCN(C(=O)c3nnc(C(=O)Nc4ccc(F)cc4)s3)C2)o1.
What is the InChIKey of N-(4-fluorophenyl)-5-[(3R)-3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is OMPDAJQPMNHESI-CQSZACIVSA-N. The full InChI is InChI=1S/C22H22FN5O4S/c1-13-4-9-17(32-13)11-24-18(29)14-3-2-10-28(12-14)22(31)21-27-26-20(33-21)19(30)25-16-7-5-15(23)6-8-16/h4-9,14H,2-3,10-12H2,1H3,(H,24,29)(H,25,30)/t14-/m1/s1.
What are the key properties of N-(4-fluorophenyl)-5-[(3R)-3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide?
N-(4-fluorophenyl)-5-[(3R)-3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 471.51 g/mol, XLogP of 3.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-fluorophenyl)-5-[(3R)-3-[(5-methylfuran-2-yl)methylcarbamoyl]piperidine-1-carbonyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 92871514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).