(3R)-N-(4-chlorophenyl)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

C20H22ClN5OS — CID 92720740

IUPAC(3R)-N-(4-chlorophenyl)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(C)n1-c1nnc(N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3)C2)s1
InChIInChI=1S/C20H22ClN5OS/c1-13-5-6-14(2)26(13)20-24-23-19(28-20)25-11-3-4-15(12-25)18(27)22-17-9-7-16(21)8-10-17/h5-10,15H,3-4,11-12H2,1-2H3,(H,22,27)/t15-/m1/s1
InChIKeyYFJHMFPGAWILLM-OAHLLOKOSA-N
MW415.95 g/mol
LogP4.45
Rot. Bonds4

About (3R)-N-(4-chlorophenyl)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide

(3R)-N-(4-chlorophenyl)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (PubChem CID 92720740) has the molecular formula C20H22ClN5OS and a molecular weight of 415.95 g/mol. Its IUPAC name is (3R)-N-(4-chlorophenyl)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-(4-chlorophenyl)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
PubChem CID92720740
Molecular FormulaC20H22ClN5OS
Molecular Weight415.95 g/mol
Exact Mass415.12
IUPAC Name(3R)-N-(4-chlorophenyl)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
SMILESCc1ccc(C)n1-c1nnc(N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3)C2)s1
InChIInChI=1S/C20H22ClN5OS/c1-13-5-6-14(2)26(13)20-24-23-19(28-20)25-11-3-4-15(12-25)18(27)22-17-9-7-16(21)8-10-17/h5-10,15H,3-4,11-12H2,1-2H3,(H,22,27)/t15-/m1/s1
InChIKeyYFJHMFPGAWILLM-OAHLLOKOSA-N
XLogP4.45
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.95
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 20889548
N-(3,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20926428
N-(4-methoxyphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20926402
N-(5-chloro-2-methylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20926466
(3S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92901597
(3S)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 92668481
1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-fluorophenyl)piperidine-4-carboxamide
CID 20889474
(3S)-N-(4-chlorophenyl)-1-(6-phenylpyridazin-3-yl)piperidine-3-carboxamide
CID 30351128
N-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862472
N-[(4-chlorophenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 20958277
1-(4-chlorophenyl)-3-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)urea
CID 22509963
(3R)-N-(4-chlorophenyl)-1-(6-ethylthieno[2,3-d]pyrimidin-4-yl)piperidine-3-carboxamide
CID 92877233

Frequently Asked Questions

What is the IUPAC name of (3R)-N-(4-chlorophenyl)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The IUPAC name of (3R)-N-(4-chlorophenyl)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide (CID 92720740) is (3R)-N-(4-chlorophenyl)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-N-(4-chlorophenyl)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-N-(4-chlorophenyl)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is Cc1ccc(C)n1-c1nnc(N2CCC[C@@H](C(=O)Nc3ccc(Cl)cc3)C2)s1.
What is the InChIKey of (3R)-N-(4-chlorophenyl)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
The InChIKey is YFJHMFPGAWILLM-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22ClN5OS/c1-13-5-6-14(2)26(13)20-24-23-19(28-20)25-11-3-4-15(12-25)18(27)22-17-9-7-16(21)8-10-17/h5-10,15H,3-4,11-12H2,1-2H3,(H,22,27)/t15-/m1/s1.
What are the key properties of (3R)-N-(4-chlorophenyl)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide?
(3R)-N-(4-chlorophenyl)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide has a molecular weight of 415.95 g/mol, XLogP of 4.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-(4-chlorophenyl)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92720740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).