N-[(2-methylphenyl)methyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

C20H23N5OS — CID 46281686

IUPACN-[(2-methylphenyl)methyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCc1ccccc1CNC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIInChI=1S/C20H23N5OS/c1-15-6-2-3-7-17(15)14-21-18(26)16-8-12-25(13-9-16)20-23-22-19(27-20)24-10-4-5-11-24/h2-7,10-11,16H,8-9,12-14H2,1H3,(H,21,26)
InChIKeyJFSBHBMLBUUVOS-UHFFFAOYSA-N
MW381.50 g/mol
LogP3.17
Rot. Bonds5

About N-[(2-methylphenyl)methyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide

N-[(2-methylphenyl)methyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (PubChem CID 46281686) has the molecular formula C20H23N5OS and a molecular weight of 381.50 g/mol. Its IUPAC name is N-[(2-methylphenyl)methyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2-methylphenyl)methyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
PubChem CID46281686
Molecular FormulaC20H23N5OS
Molecular Weight381.50 g/mol
Exact Mass381.16
IUPAC NameN-[(2-methylphenyl)methyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
SMILESCc1ccccc1CNC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1
InChIInChI=1S/C20H23N5OS/c1-15-6-2-3-7-17(15)14-21-18(26)16-8-12-25(13-9-16)20-23-22-19(27-20)24-10-4-5-11-24/h2-7,10-11,16H,8-9,12-14H2,1H3,(H,21,26)
InChIKeyJFSBHBMLBUUVOS-UHFFFAOYSA-N
XLogP3.17
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-chlorophenyl)methyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20889395
1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 20892983
N-(3,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 20926345
N-(2,4-dimethylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 20889341
N-[3-(4-propylpiperazin-1-yl)propyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 3240892
N-cyclopentyl-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 20885945
1-(cyclopropanecarbonyl)-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 39730995
N-[(2-methylphenyl)methyl]-1-(4-methylpyrimidin-2-yl)piperidine-4-carboxamide
CID 53102218
N-[(2-methylphenyl)methyl]-1-(5-phenylpyrimidin-2-yl)piperidine-4-carboxamide
CID 53107339
1-(1-methyl-6-oxopyridazin-4-yl)-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 53202097
1-(4-benzyl-3-oxoquinoxalin-2-yl)-N-[(2-methylphenyl)methyl]piperidine-4-carboxamide
CID 30445028
N-(2-ethyl-6-methylphenyl)-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-3-carboxamide
CID 20926438

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylphenyl)methyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-[(2-methylphenyl)methyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide (CID 46281686) is N-[(2-methylphenyl)methyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-[(2-methylphenyl)methyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-[(2-methylphenyl)methyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is Cc1ccccc1CNC(=O)C1CCN(c2nnc(-n3cccc3)s2)CC1.
What is the InChIKey of N-[(2-methylphenyl)methyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
The InChIKey is JFSBHBMLBUUVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5OS/c1-15-6-2-3-7-17(15)14-21-18(26)16-8-12-25(13-9-16)20-23-22-19(27-20)24-10-4-5-11-24/h2-7,10-11,16H,8-9,12-14H2,1H3,(H,21,26).
What are the key properties of N-[(2-methylphenyl)methyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide?
N-[(2-methylphenyl)methyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylphenyl)methyl]-1-(5-pyrrol-1-yl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 46281686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).