3-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one

C17H18N6O3S — CID 133276187

About 3-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one

3-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 133276187) has the molecular formula C17H18N6O3S and a molecular weight of 386.44 g/mol. Its IUPAC name is 3-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one
• PubChem CID: 133276187
• Molecular Formula: C17H18N6O3S
• Molecular Weight: 386.44 g/mol
• Exact Mass: 386.12
• IUPAC Name: 3-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one
• SMILES: O=c1c([N+](=O)[O-])c(N2CCCN(Cc3cscn3)CC2)nc2ccccn12
• InChI: InChI=1S/C17H18N6O3S/c24-17-15(23(25)26)16(19-14-4-1-2-7-22(14)17)21-6-3-5-20(8-9-21)10-13-11-27-12-18-13/h1-2,4,7,11-12H,3,5-6,8-10H2
• InChIKey: AJDFEESWQFFLMG-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 96.88 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.44
LogP ≤ 5	1.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one?

The IUPAC name of 3-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one (CID 133276187) is 3-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one.

What is the SMILES notation for 3-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one?

The canonical SMILES for 3-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(N2CCCN(Cc3cscn3)CC2)nc2ccccn12.

What is the InChIKey of 3-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one?

The InChIKey is AJDFEESWQFFLMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6O3S/c24-17-15(23(25)26)16(19-14-4-1-2-7-22(14)17)21-6-3-5-20(8-9-21)10-13-11-27-12-18-13/h1-2,4,7,11-12H,3,5-6,8-10H2.

What are the key properties of 3-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one?

3-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 386.44 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-nitro-2-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 133276187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).