2-(3-aminophenyl)-7-(2,3-dihydropyridin-4-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C16H13N5OS — CID 141405553

IUPAC2-(3-aminophenyl)-7-(2,3-dihydropyridin-4-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESNc1cccc(-c2nn3c(=O)cc(C4=CC=NCC4)nc3s2)c1
InChIInChI=1S/C16H13N5OS/c17-12-3-1-2-11(8-12)15-20-21-14(22)9-13(19-16(21)23-15)10-4-6-18-7-5-10/h1-4,6,8-9H,5,7,17H2
InChIKeyZZRPNZRRGJUHIT-UHFFFAOYSA-N
MW323.38 g/mol
LogP2.26
Rot. Bonds2

About 2-(3-aminophenyl)-7-(2,3-dihydropyridin-4-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-(3-aminophenyl)-7-(2,3-dihydropyridin-4-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 141405553) has the molecular formula C16H13N5OS and a molecular weight of 323.38 g/mol. Its IUPAC name is 2-(3-aminophenyl)-7-(2,3-dihydropyridin-4-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-(3-aminophenyl)-7-(2,3-dihydropyridin-4-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID141405553
Molecular FormulaC16H13N5OS
Molecular Weight323.38 g/mol
Exact Mass323.08
IUPAC Name2-(3-aminophenyl)-7-(2,3-dihydropyridin-4-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESNc1cccc(-c2nn3c(=O)cc(C4=CC=NCC4)nc3s2)c1
InChIInChI=1S/C16H13N5OS/c17-12-3-1-2-11(8-12)15-20-21-14(22)9-13(19-16(21)23-15)10-4-6-18-7-5-10/h1-4,6,8-9H,5,7,17H2
InChIKeyZZRPNZRRGJUHIT-UHFFFAOYSA-N
XLogP2.26
TPSA85.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.38
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-7-(2,3-dihydropyridin-4-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-(3-aminophenyl)-7-(2,3-dihydropyridin-4-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 141405553) is 2-(3-aminophenyl)-7-(2,3-dihydropyridin-4-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-(3-aminophenyl)-7-(2,3-dihydropyridin-4-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-(3-aminophenyl)-7-(2,3-dihydropyridin-4-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is Nc1cccc(-c2nn3c(=O)cc(C4=CC=NCC4)nc3s2)c1.
What is the InChIKey of 2-(3-aminophenyl)-7-(2,3-dihydropyridin-4-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is ZZRPNZRRGJUHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5OS/c17-12-3-1-2-11(8-12)15-20-21-14(22)9-13(19-16(21)23-15)10-4-6-18-7-5-10/h1-4,6,8-9H,5,7,17H2.
What are the key properties of 2-(3-aminophenyl)-7-(2,3-dihydropyridin-4-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-(3-aminophenyl)-7-(2,3-dihydropyridin-4-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 323.38 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-7-(2,3-dihydropyridin-4-yl)-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 141405553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).