N-(3-methoxypropyl)-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide

C14H19N5O4S — CID 20942797

IUPACN-(3-methoxypropyl)-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCOCCCNC(=O)c1cnc2sc(N3CCOCC3)nn2c1=O
InChIInChI=1S/C14H19N5O4S/c1-22-6-2-3-15-11(20)10-9-16-13-19(12(10)21)17-14(24-13)18-4-7-23-8-5-18/h9H,2-8H2,1H3,(H,15,20)
InChIKeyPNYFKUBTEWJYHR-UHFFFAOYSA-N
MW353.40 g/mol
LogP-0.25
Rot. Bonds6

About N-(3-methoxypropyl)-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide

N-(3-methoxypropyl)-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide (PubChem CID 20942797) has the molecular formula C14H19N5O4S and a molecular weight of 353.40 g/mol. Its IUPAC name is N-(3-methoxypropyl)-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
PubChem CID20942797
Molecular FormulaC14H19N5O4S
Molecular Weight353.40 g/mol
Exact Mass353.12
IUPAC NameN-(3-methoxypropyl)-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide
SMILESCOCCCNC(=O)c1cnc2sc(N3CCOCC3)nn2c1=O
InChIInChI=1S/C14H19N5O4S/c1-22-6-2-3-15-11(20)10-9-16-13-19(12(10)21)17-14(24-13)18-4-7-23-8-5-18/h9H,2-8H2,1H3,(H,15,20)
InChIKeyPNYFKUBTEWJYHR-UHFFFAOYSA-N
XLogP-0.25
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.40
LogP ≤ 5-0.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide (CID 20942797) is N-(3-methoxypropyl)-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide is COCCCNC(=O)c1cnc2sc(N3CCOCC3)nn2c1=O.
What is the InChIKey of N-(3-methoxypropyl)-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?
The InChIKey is PNYFKUBTEWJYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O4S/c1-22-6-2-3-15-11(20)10-9-16-13-19(12(10)21)17-14(24-13)18-4-7-23-8-5-18/h9H,2-8H2,1H3,(H,15,20).
What are the key properties of N-(3-methoxypropyl)-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide?
N-(3-methoxypropyl)-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide has a molecular weight of 353.40 g/mol, XLogP of -0.25, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-2-morpholin-4-yl-5-oxo-[1,3,4]thiadiazolo[3,2-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 20942797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).