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

C20H21N5O4S — CID 3242002

IUPACN-(1,3-benzodioxol-5-ylmethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccc5c(c4)OCO5)C3)sc2n1
InChIInChI=1S/C20H21N5O4S/c1-12-7-17(26)25-19(22-12)30-20(23-25)24-6-2-3-14(10-24)18(27)21-9-13-4-5-15-16(8-13)29-11-28-15/h4-5,7-8,14H,2-3,6,9-11H2,1H3,(H,21,27)
InChIKeyLLOLPHGZUCTBJH-UHFFFAOYSA-N
MW427.49 g/mol
LogP1.72
Rot. Bonds4

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

N-(1,3-benzodioxol-5-ylmethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (PubChem CID 3242002) has the molecular formula C20H21N5O4S and a molecular weight of 427.49 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
PubChem CID3242002
Molecular FormulaC20H21N5O4S
Molecular Weight427.49 g/mol
Exact Mass427.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide
SMILESCc1cc(=O)n2nc(N3CCCC(C(=O)NCc4ccc5c(c4)OCO5)C3)sc2n1
InChIInChI=1S/C20H21N5O4S/c1-12-7-17(26)25-19(22-12)30-20(23-25)24-6-2-3-14(10-24)18(27)21-9-13-4-5-15-16(8-13)29-11-28-15/h4-5,7-8,14H,2-3,6,9-11H2,1H3,(H,21,27)
InChIKeyLLOLPHGZUCTBJH-UHFFFAOYSA-N
XLogP1.72
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.49
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide (CID 3242002) is N-(1,3-benzodioxol-5-ylmethyl)-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-(1,3-benzodioxol-5-ylmethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-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)NCc4ccc5c(c4)OCO5)C3)sc2n1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
The InChIKey is LLOLPHGZUCTBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O4S/c1-12-7-17(26)25-19(22-12)30-20(23-25)24-6-2-3-14(10-24)18(27)21-9-13-4-5-15-16(8-13)29-11-28-15/h4-5,7-8,14H,2-3,6,9-11H2,1H3,(H,21,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide has a molecular weight of 427.49 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)piperidine-3-carboxamide is sourced from PubChem (CID 3242002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).