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

C20H23N5O2S — CID 20893023

IUPACN-(3,4-dimethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1cc(=O)n2nc(N3CCCC(C(=O)Nc4ccc(C)c(C)c4)C3)sc2n1
InChIInChI=1S/C20H23N5O2S/c1-12-6-7-16(9-13(12)2)22-18(27)15-5-4-8-24(11-15)20-23-25-17(26)10-14(3)21-19(25)28-20/h6-7,9-10,15H,4-5,8,11H2,1-3H3,(H,22,27)
InChIKeyJKOMRYIUJGYTCH-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.93
Rot. Bonds3

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

N-(3,4-dimethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 20893023) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID20893023
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC NameN-(3,4-dimethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1cc(=O)n2nc(N3CCCC(C(=O)Nc4ccc(C)c(C)c4)C3)sc2n1
InChIInChI=1S/C20H23N5O2S/c1-12-6-7-16(9-13(12)2)22-18(27)15-5-4-8-24(11-15)20-23-25-17(26)10-14(3)21-19(25)28-20/h6-7,9-10,15H,4-5,8,11H2,1-3H3,(H,22,27)
InChIKeyJKOMRYIUJGYTCH-UHFFFAOYSA-N
XLogP2.93
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-(3,4-dimethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (CID 20893023) is N-(3,4-dimethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is Cc1cc(=O)n2nc(N3CCCC(C(=O)Nc4ccc(C)c(C)c4)C3)sc2n1.
What is the InChIKey of N-(3,4-dimethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is JKOMRYIUJGYTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-12-6-7-16(9-13(12)2)22-18(27)15-5-4-8-24(11-15)20-23-25-17(26)10-14(3)21-19(25)28-20/h6-7,9-10,15H,4-5,8,11H2,1-3H3,(H,22,27).
What are the key properties of N-(3,4-dimethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
N-(3,4-dimethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20893023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).