(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(cyclopentylamino)pyridine-4-carboxylate

C18H19N5O3S — CID 167936987

IUPAC(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(cyclopentylamino)pyridine-4-carboxylate
SMILESCc1cc(=O)n2nc(COC(=O)c3ccnc(NC4CCCC4)c3)sc2n1
InChIInChI=1S/C18H19N5O3S/c1-11-8-16(24)23-18(20-11)27-15(22-23)10-26-17(25)12-6-7-19-14(9-12)21-13-4-2-3-5-13/h6-9,13H,2-5,10H2,1H3,(H,19,21)
InChIKeyGEHLIJYWYVDFNA-UHFFFAOYSA-N
MW385.45 g/mol
LogP2.57
Rot. Bonds5

About (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(cyclopentylamino)pyridine-4-carboxylate

(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(cyclopentylamino)pyridine-4-carboxylate (PubChem CID 167936987) has the molecular formula C18H19N5O3S and a molecular weight of 385.45 g/mol. Its IUPAC name is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(cyclopentylamino)pyridine-4-carboxylate.

Molecular Properties

Compound Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(cyclopentylamino)pyridine-4-carboxylate
PubChem CID167936987
Molecular FormulaC18H19N5O3S
Molecular Weight385.45 g/mol
Exact Mass385.12
IUPAC Name(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(cyclopentylamino)pyridine-4-carboxylate
SMILESCc1cc(=O)n2nc(COC(=O)c3ccnc(NC4CCCC4)c3)sc2n1
InChIInChI=1S/C18H19N5O3S/c1-11-8-16(24)23-18(20-11)27-15(22-23)10-26-17(25)12-6-7-19-14(9-12)21-13-4-2-3-5-13/h6-9,13H,2-5,10H2,1H3,(H,19,21)
InChIKeyGEHLIJYWYVDFNA-UHFFFAOYSA-N
XLogP2.57
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(cyclopentylamino)pyridine-4-carboxylate?
The IUPAC name of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(cyclopentylamino)pyridine-4-carboxylate (CID 167936987) is (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(cyclopentylamino)pyridine-4-carboxylate.
What is the SMILES notation for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(cyclopentylamino)pyridine-4-carboxylate?
The canonical SMILES for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(cyclopentylamino)pyridine-4-carboxylate is Cc1cc(=O)n2nc(COC(=O)c3ccnc(NC4CCCC4)c3)sc2n1.
What is the InChIKey of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(cyclopentylamino)pyridine-4-carboxylate?
The InChIKey is GEHLIJYWYVDFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S/c1-11-8-16(24)23-18(20-11)27-15(22-23)10-26-17(25)12-6-7-19-14(9-12)21-13-4-2-3-5-13/h6-9,13H,2-5,10H2,1H3,(H,19,21).
What are the key properties of (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(cyclopentylamino)pyridine-4-carboxylate?
(7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(cyclopentylamino)pyridine-4-carboxylate has a molecular weight of 385.45 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methyl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidin-2-yl)methyl 2-(cyclopentylamino)pyridine-4-carboxylate is sourced from PubChem (CID 167936987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).