N-(2,3-dimethylcyclohexyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide

C20H29N5O2S — CID 20892965

IUPACN-(2,3-dimethylcyclohexyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCc1cc(=O)n2nc(N3CCC(C(=O)NC4CCCC(C)C4C)CC3)sc2n1
InChIInChI=1S/C20H29N5O2S/c1-12-5-4-6-16(14(12)3)22-18(27)15-7-9-24(10-8-15)20-23-25-17(26)11-13(2)21-19(25)28-20/h11-12,14-16H,4-10H2,1-3H3,(H,22,27)
InChIKeyQHBUHMUEOITTBR-UHFFFAOYSA-N
MW403.55 g/mol
LogP2.62
Rot. Bonds3

About N-(2,3-dimethylcyclohexyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide

N-(2,3-dimethylcyclohexyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 20892965) has the molecular formula C20H29N5O2S and a molecular weight of 403.55 g/mol. Its IUPAC name is N-(2,3-dimethylcyclohexyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(2,3-dimethylcyclohexyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
PubChem CID20892965
Molecular FormulaC20H29N5O2S
Molecular Weight403.55 g/mol
Exact Mass403.20
IUPAC NameN-(2,3-dimethylcyclohexyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCc1cc(=O)n2nc(N3CCC(C(=O)NC4CCCC(C)C4C)CC3)sc2n1
InChIInChI=1S/C20H29N5O2S/c1-12-5-4-6-16(14(12)3)22-18(27)15-7-9-24(10-8-15)20-23-25-17(26)11-13(2)21-19(25)28-20/h11-12,14-16H,4-10H2,1-3H3,(H,22,27)
InChIKeyQHBUHMUEOITTBR-UHFFFAOYSA-N
XLogP2.62
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.55
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylcyclohexyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-(2,3-dimethylcyclohexyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (CID 20892965) is N-(2,3-dimethylcyclohexyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.
What is the SMILES notation for N-(2,3-dimethylcyclohexyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(2,3-dimethylcyclohexyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is Cc1cc(=O)n2nc(N3CCC(C(=O)NC4CCCC(C)C4C)CC3)sc2n1.
What is the InChIKey of N-(2,3-dimethylcyclohexyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The InChIKey is QHBUHMUEOITTBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5O2S/c1-12-5-4-6-16(14(12)3)22-18(27)15-7-9-24(10-8-15)20-23-25-17(26)11-13(2)21-19(25)28-20/h11-12,14-16H,4-10H2,1-3H3,(H,22,27).
What are the key properties of N-(2,3-dimethylcyclohexyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
N-(2,3-dimethylcyclohexyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 403.55 g/mol, XLogP of 2.62, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylcyclohexyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 20892965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).