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

C20H23N5O3S — CID 20893015

IUPACN-(4-ethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCCOc1ccc(NC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1
InChIInChI=1S/C20H23N5O3S/c1-3-28-16-8-6-15(7-9-16)22-18(27)14-5-4-10-24(12-14)20-23-25-17(26)11-13(2)21-19(25)29-20/h6-9,11,14H,3-5,10,12H2,1-2H3,(H,22,27)
InChIKeyRYAFFRIVZKXDPX-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-3-carboxamide

N-(4-ethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 20893015) 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-3-carboxamide.

Molecular Properties

Compound NameN-(4-ethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID20893015
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-3-carboxamide
SMILESCCOc1ccc(NC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)cc1
InChIInChI=1S/C20H23N5O3S/c1-3-28-16-8-6-15(7-9-16)22-18(27)14-5-4-10-24(12-14)20-23-25-17(26)11-13(2)21-19(25)29-20/h6-9,11,14H,3-5,10,12H2,1-2H3,(H,22,27)
InChIKeyRYAFFRIVZKXDPX-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-3-carboxamide?
The IUPAC name of N-(4-ethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (CID 20893015) is N-(4-ethoxyphenyl)-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-(4-ethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(4-ethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is CCOc1ccc(NC(=O)C2CCCN(c3nn4c(=O)cc(C)nc4s3)C2)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-3-carboxamide?
The InChIKey is RYAFFRIVZKXDPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-3-28-16-8-6-15(7-9-16)22-18(27)14-5-4-10-24(12-14)20-23-25-17(26)11-13(2)21-19(25)29-20/h6-9,11,14H,3-5,10,12H2,1-2H3,(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-3-carboxamide?
N-(4-ethoxyphenyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-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-3-carboxamide is sourced from PubChem (CID 20893015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).