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

C21H25N5O3S — CID 20893071

IUPACN-[(2-ethoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCCOc1ccccc1CNC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1
InChIInChI=1S/C21H25N5O3S/c1-3-29-17-9-5-4-7-15(17)12-22-19(28)16-8-6-10-25(13-16)21-24-26-18(27)11-14(2)23-20(26)30-21/h4-5,7,9,11,16H,3,6,8,10,12-13H2,1-2H3,(H,22,28)
InChIKeyJUAGABVGZNQIEE-UHFFFAOYSA-N
MW427.53 g/mol
LogP2.39
Rot. Bonds6

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

N-[(2-ethoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 20893071) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is N-[(2-ethoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[(2-ethoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID20893071
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC NameN-[(2-ethoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCCOc1ccccc1CNC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1
InChIInChI=1S/C21H25N5O3S/c1-3-29-17-9-5-4-7-15(17)12-22-19(28)16-8-6-10-25(13-16)21-24-26-18(27)11-14(2)23-20(26)30-21/h4-5,7,9,11,16H,3,6,8,10,12-13H2,1-2H3,(H,22,28)
InChIKeyJUAGABVGZNQIEE-UHFFFAOYSA-N
XLogP2.39
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2-ethoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-[(2-ethoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (CID 20893071) is N-[(2-ethoxyphenyl)methyl]-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-ethoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-[(2-ethoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is CCOc1ccccc1CNC(=O)C1CCCN(c2nn3c(=O)cc(C)nc3s2)C1.
What is the InChIKey of N-[(2-ethoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is JUAGABVGZNQIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-3-29-17-9-5-4-7-15(17)12-22-19(28)16-8-6-10-25(13-16)21-24-26-18(27)11-14(2)23-20(26)30-21/h4-5,7,9,11,16H,3,6,8,10,12-13H2,1-2H3,(H,22,28).
What are the key properties of N-[(2-ethoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
N-[(2-ethoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethoxyphenyl)methyl]-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 20893071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).