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

C16H21N5O3S — CID 20893100

IUPAC1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCc1cc(=O)n2nc(N3CCCC3C(=O)NCC3CCCO3)sc2n1
InChIInChI=1S/C16H21N5O3S/c1-10-8-13(22)21-15(18-10)25-16(19-21)20-6-2-5-12(20)14(23)17-9-11-4-3-7-24-11/h8,11-12H,2-7,9H2,1H3,(H,17,23)
InChIKeyIOTXPLPWLGEDEM-UHFFFAOYSA-N
MW363.44 g/mol
LogP0.72
Rot. Bonds4

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

1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide (PubChem CID 20893100) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
PubChem CID20893100
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide
SMILESCc1cc(=O)n2nc(N3CCCC3C(=O)NCC3CCCO3)sc2n1
InChIInChI=1S/C16H21N5O3S/c1-10-8-13(22)21-15(18-10)25-16(19-21)20-6-2-5-12(20)14(23)17-9-11-4-3-7-24-11/h8,11-12H,2-7,9H2,1H3,(H,17,23)
InChIKeyIOTXPLPWLGEDEM-UHFFFAOYSA-N
XLogP0.72
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide?
The IUPAC name of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide (CID 20893100) is 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide is Cc1cc(=O)n2nc(N3CCCC3C(=O)NCC3CCCO3)sc2n1.
What is the InChIKey of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide?
The InChIKey is IOTXPLPWLGEDEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-10-8-13(22)21-15(18-10)25-16(19-21)20-6-2-5-12(20)14(23)17-9-11-4-3-7-24-11/h8,11-12H,2-7,9H2,1H3,(H,17,23).
What are the key properties of 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide?
1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 0.72, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)-N-(oxolan-2-ylmethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 20893100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).