N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide

C21H28N6O2S — CID 664011

IUPACN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
SMILESO=C(CCC(=O)N1CCN(c2ccccn2)CC1)Nc1nnc(C2CCCCC2)s1
InChIInChI=1S/C21H28N6O2S/c28-18(23-21-25-24-20(30-21)16-6-2-1-3-7-16)9-10-19(29)27-14-12-26(13-15-27)17-8-4-5-11-22-17/h4-5,8,11,16H,1-3,6-7,9-10,12-15H2,(H,23,25,28)
InChIKeyXZDPYLWLXHPHCH-UHFFFAOYSA-N
MW428.56 g/mol
LogP3.05
Rot. Bonds6

About N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide

N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide (PubChem CID 664011) has the molecular formula C21H28N6O2S and a molecular weight of 428.56 g/mol. Its IUPAC name is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide.

Molecular Properties

Compound NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
PubChem CID664011
Molecular FormulaC21H28N6O2S
Molecular Weight428.56 g/mol
Exact Mass428.20
IUPAC NameN-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide
SMILESO=C(CCC(=O)N1CCN(c2ccccn2)CC1)Nc1nnc(C2CCCCC2)s1
InChIInChI=1S/C21H28N6O2S/c28-18(23-21-25-24-20(30-21)16-6-2-1-3-7-16)9-10-19(29)27-14-12-26(13-15-27)17-8-4-5-11-22-17/h4-5,8,11,16H,1-3,6-7,9-10,12-15H2,(H,23,25,28)
InChIKeyXZDPYLWLXHPHCH-UHFFFAOYSA-N
XLogP3.05
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(4-benzylpiperazin-1-yl)propyl]-1-[5-(1H-pyrrol-1-yl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 3244220
N-(5-Isobutyl-[1,3,4]thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-yl-piperazin-1-yl)-butyramide
CID 1398113
N-(5-Isopropyl-[1,3,4]thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-yl-piperazin-1-yl)-butyramide
CID 1399456
N-(2-methylcyclohexyl)-1-[5-[2-[[(5-methyl-2-pyridinyl)amino]methyl]pyrrol-1-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 145963332
N-(2-methylcyclohexyl)-1-[5-[2-[[(5-methyl-2-pyridinyl)amino]methyl]phenyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 155541211
4-Oxo-4-(4-pyridin-2-yl-piperazin-1-yl)-N-(5-trifluoromethyl-[1,3,4]thiadiazol-2-yl)-butyramide
CID 1402407
N-(5-Ethyl-[1,3,4]thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-yl-piperazin-1-yl)-butyramide
CID 1396983
2-phenyl-N-[6-[4-[5-[(2-pyridin-3-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]pyridazin-3-yl]acetamide
CID 74982611
4-Oxo-N-(5-propyl-[1,3,4]thiadiazol-2-yl)-4-(4-pyridin-2-yl-piperazin-1-yl)-butyramide
CID 1400460
N-(2-methylcyclohexyl)-1-[5-[1-methyl-5-[[(5-methyl-2-pyridinyl)amino]methyl]pyrazol-4-yl]-1,3,4-thiadiazol-2-yl]piperidine-4-carboxamide
CID 155537273
Cambridge id 5568319
CID 867497
US10344025, Example 30
CID 118640529

Frequently Asked Questions

What is the IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide?
The IUPAC name of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide (CID 664011) is N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide.
What is the SMILES notation for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide?
The canonical SMILES for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide is O=C(CCC(=O)N1CCN(c2ccccn2)CC1)Nc1nnc(C2CCCCC2)s1.
What is the InChIKey of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide?
The InChIKey is XZDPYLWLXHPHCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O2S/c28-18(23-21-25-24-20(30-21)16-6-2-1-3-7-16)9-10-19(29)27-14-12-26(13-15-27)17-8-4-5-11-22-17/h4-5,8,11,16H,1-3,6-7,9-10,12-15H2,(H,23,25,28).
What are the key properties of N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide?
N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide has a molecular weight of 428.56 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-cyclohexyl-1,3,4-thiadiazol-2-yl)-4-oxo-4-(4-pyridin-2-ylpiperazin-1-yl)butanamide is sourced from PubChem (CID 664011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).