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

C20H23N5O2S — CID 20893012

IUPACN-(2-ethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCCc1ccccc1NC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1
InChIInChI=1S/C20H23N5O2S/c1-3-14-7-4-5-9-16(14)22-18(27)15-8-6-10-24(12-15)20-23-25-17(26)11-13(2)21-19(25)28-20/h4-5,7,9,11,15H,3,6,8,10,12H2,1-2H3,(H,22,27)
InChIKeyVQGKWBLPHWYUMM-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.88
Rot. Bonds4

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

N-(2-ethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 20893012) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-(2-ethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(2-ethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID20893012
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC NameN-(2-ethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCCc1ccccc1NC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1
InChIInChI=1S/C20H23N5O2S/c1-3-14-7-4-5-9-16(14)22-18(27)15-8-6-10-24(12-15)20-23-25-17(26)11-13(2)21-19(25)28-20/h4-5,7,9,11,15H,3,6,8,10,12H2,1-2H3,(H,22,27)
InChIKeyVQGKWBLPHWYUMM-UHFFFAOYSA-N
XLogP2.88
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-(2-ethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (CID 20893012) is N-(2-ethylphenyl)-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-(2-ethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(2-ethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is CCc1ccccc1NC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1.
What is the InChIKey of N-(2-ethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is VQGKWBLPHWYUMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-3-14-7-4-5-9-16(14)22-18(27)15-8-6-10-24(12-15)20-23-25-17(26)11-13(2)21-19(25)28-20/h4-5,7,9,11,15H,3,6,8,10,12H2,1-2H3,(H,22,27).
What are the key properties of N-(2-ethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
N-(2-ethylphenyl)-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 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20893012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).