2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one

C17H19N7O3S — CID 133334788

IUPAC2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCCc1nsc(N2CCCN(c3nc4ccccn4c(=O)c3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C17H19N7O3S/c1-2-12-18-17(28-20-12)22-8-5-7-21(10-11-22)15-14(24(26)27)16(25)23-9-4-3-6-13(23)19-15/h3-4,6,9H,2,5,7-8,10-11H2,1H3
InChIKeyKDETURAIBYZDIZ-UHFFFAOYSA-N
MW401.45 g/mol
LogP1.73
Rot. Bonds4

About 2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one

2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 133334788) has the molecular formula C17H19N7O3S and a molecular weight of 401.45 g/mol. Its IUPAC name is 2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID133334788
Molecular FormulaC17H19N7O3S
Molecular Weight401.45 g/mol
Exact Mass401.13
IUPAC Name2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCCc1nsc(N2CCCN(c3nc4ccccn4c(=O)c3[N+](=O)[O-])CC2)n1
InChIInChI=1S/C17H19N7O3S/c1-2-12-18-17(28-20-12)22-8-5-7-21(10-11-22)15-14(24(26)27)16(25)23-9-4-3-6-13(23)19-15/h3-4,6,9H,2,5,7-8,10-11H2,1H3
InChIKeyKDETURAIBYZDIZ-UHFFFAOYSA-N
XLogP1.73
TPSA109.77 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 133334788) is 2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one is CCc1nsc(N2CCCN(c3nc4ccccn4c(=O)c3[N+](=O)[O-])CC2)n1.
What is the InChIKey of 2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is KDETURAIBYZDIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N7O3S/c1-2-12-18-17(28-20-12)22-8-5-7-21(10-11-22)15-14(24(26)27)16(25)23-9-4-3-6-13(23)19-15/h3-4,6,9H,2,5,7-8,10-11H2,1H3.
What are the key properties of 2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 401.45 g/mol, XLogP of 1.73, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-ethyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 133334788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).