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

C21H25N5O2S — CID 20889548

IUPAC1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN(c3nnc(-n4c(C)ccc4C)s3)C2)cc1
InChIInChI=1S/C21H25N5O2S/c1-14-6-7-15(2)26(14)21-24-23-20(29-21)25-12-4-5-16(13-25)19(27)22-17-8-10-18(28-3)11-9-17/h6-11,16H,4-5,12-13H2,1-3H3,(H,22,27)
InChIKeyIMWLFUKZHGRQJV-UHFFFAOYSA-N
MW411.53 g/mol
LogP3.81
Rot. Bonds5

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

1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide (PubChem CID 20889548) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
PubChem CID20889548
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
SMILESCOc1ccc(NC(=O)C2CCCN(c3nnc(-n4c(C)ccc4C)s3)C2)cc1
InChIInChI=1S/C21H25N5O2S/c1-14-6-7-15(2)26(14)21-24-23-20(29-21)25-12-4-5-16(13-25)19(27)22-17-8-10-18(28-3)11-9-17/h6-11,16H,4-5,12-13H2,1-3H3,(H,22,27)
InChIKeyIMWLFUKZHGRQJV-UHFFFAOYSA-N
XLogP3.81
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(3R)-N-(4-chlorophenyl)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92720740
N-(4-methoxyphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20926402
(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)-N-(4-methoxyphenyl)-1-[6-(4-methylphenyl)pyridazin-3-yl]piperidine-3-carboxamide
CID 93055834
N-(3,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20926428
(3R)-1-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 95114666
N-(4-methoxyphenyl)-1-(1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 53203894
1-[5-(4-fluorophenyl)pyrimidin-2-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide
CID 53106979
1-(6-methoxy-1,3-benzothiazol-2-yl)-N-(3-methylphenyl)piperidine-3-carboxamide
CID 90611939
(3R)-N-[(4-methoxyphenyl)methyl]-1-[5-(2-oxopiperidin-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-3-carboxamide
CID 92710812
(3S)-1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(3-morpholin-4-ylpropyl)piperidine-3-carboxamide
CID 92668481
(3S)-1-(4-methoxyphenyl)sulfonyl-N-(4-methylphenyl)piperidine-3-carboxamide
CID 1081613

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide?
The IUPAC name of 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide (CID 20889548) is 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide?
The canonical SMILES for 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide is COc1ccc(NC(=O)C2CCCN(c3nnc(-n4c(C)ccc4C)s3)C2)cc1.
What is the InChIKey of 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide?
The InChIKey is IMWLFUKZHGRQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c1-14-6-7-15(2)26(14)21-24-23-20(29-21)25-12-4-5-16(13-25)19(27)22-17-8-10-18(28-3)11-9-17/h6-11,16H,4-5,12-13H2,1-3H3,(H,22,27).
What are the key properties of 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide?
1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,5-dimethylpyrrol-1-yl)-1,3,4-thiadiazol-2-yl]-N-(4-methoxyphenyl)piperidine-3-carboxamide is sourced from PubChem (CID 20889548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).