N-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide

C21H29N5O2S — CID 46320373

IUPACN-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1NC(=O)c1nnc(CCCC(=O)NCCN2CCCCC2)s1
InChIInChI=1S/C21H29N5O2S/c1-16-8-3-4-9-17(16)23-20(28)21-25-24-19(29-21)11-7-10-18(27)22-12-15-26-13-5-2-6-14-26/h3-4,8-9H,2,5-7,10-15H2,1H3,(H,22,27)(H,23,28)
InChIKeyYNSUFIYIBREHEI-UHFFFAOYSA-N
MW415.56 g/mol
LogP3.02
Rot. Bonds9

About N-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide

N-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46320373) has the molecular formula C21H29N5O2S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46320373
Molecular FormulaC21H29N5O2S
Molecular Weight415.56 g/mol
Exact Mass415.20
IUPAC NameN-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccccc1NC(=O)c1nnc(CCCC(=O)NCCN2CCCCC2)s1
InChIInChI=1S/C21H29N5O2S/c1-16-8-3-4-9-17(16)23-20(28)21-25-24-19(29-21)11-7-10-18(27)22-12-15-26-13-5-2-6-14-26/h3-4,8-9H,2,5-7,10-15H2,1H3,(H,22,27)(H,23,28)
InChIKeyYNSUFIYIBREHEI-UHFFFAOYSA-N
XLogP3.02
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[4-(butylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320386
5-[4-[2-(dimethylamino)ethylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320360
N-(3-chlorophenyl)-5-[4-oxo-4-(2-pyrrolidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320261
5-[4-(benzylamino)-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320355
5-[3-[2-(azepan-1-yl)ethylamino]-3-oxopropyl]-N-(4-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46354640
N-(3-chlorophenyl)-5-[3-oxo-3-(2-piperidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354717
N-(4-fluorophenyl)-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354641
N-(2-methylphenyl)-5-[4-[(3-methylpyrazolidin-4-yl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 75177584
5-[4-[(3-chlorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320353
5-[4-[(3-fluorophenyl)methylamino]-4-oxobutyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320405
5-[4-[3-(4-ethylpiperazin-1-yl)propylamino]-4-oxobutyl]-N-(4-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46320195
5-[5-[(2-phenylacetyl)amino]-1,3,4-thiadiazol-2-yl]-N-(2-pyrrolidin-1-ylethyl)pentanamide
CID 71457143

Frequently Asked Questions

What is the IUPAC name of N-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide (CID 46320373) is N-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccccc1NC(=O)c1nnc(CCCC(=O)NCCN2CCCCC2)s1.
What is the InChIKey of N-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is YNSUFIYIBREHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2S/c1-16-8-3-4-9-17(16)23-20(28)21-25-24-19(29-21)11-7-10-18(27)22-12-15-26-13-5-2-6-14-26/h3-4,8-9H,2,5-7,10-15H2,1H3,(H,22,27)(H,23,28).
What are the key properties of N-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide?
N-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 415.56 g/mol, XLogP of 3.02, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylphenyl)-5-[4-oxo-4-(2-piperidin-1-ylethylamino)butyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46320373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).