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

C20H23N5O3S — CID 122176294

IUPACN-(4-ethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCCOc1ccc(NC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1
InChIInChI=1S/C20H23N5O3S/c1-3-28-16-6-4-15(5-7-16)22-18(27)14-8-10-24(11-9-14)20-23-25-17(26)12-13(2)21-19(25)29-20/h4-7,12,14H,3,8-11H2,1-2H3,(H,22,27)
InChIKeyWFWYVMDNXNYTII-UHFFFAOYSA-N
MW413.50 g/mol
LogP2.71
Rot. Bonds5

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

N-(4-ethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (PubChem CID 122176294) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-(4-ethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
PubChem CID122176294
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC NameN-(4-ethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide
SMILESCCOc1ccc(NC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1
InChIInChI=1S/C20H23N5O3S/c1-3-28-16-6-4-15(5-7-16)22-18(27)14-8-10-24(11-9-14)20-23-25-17(26)12-13(2)21-19(25)29-20/h4-7,12,14H,3,8-11H2,1-2H3,(H,22,27)
InChIKeyWFWYVMDNXNYTII-UHFFFAOYSA-N
XLogP2.71
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(4-ethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide (CID 122176294) is N-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is CCOc1ccc(NC(=O)C2CCN(c3nn4c(=O)cc(C)nc4s3)CC2)cc1.
What is the InChIKey of N-(4-ethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
The InChIKey is WFWYVMDNXNYTII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-3-28-16-6-4-15(5-7-16)22-18(27)14-8-10-24(11-9-14)20-23-25-17(26)12-13(2)21-19(25)29-20/h4-7,12,14H,3,8-11H2,1-2H3,(H,22,27).
What are the key properties of N-(4-ethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide?
N-(4-ethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide has a molecular weight of 413.50 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-4-carboxamide is sourced from PubChem (CID 122176294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).