2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one

C20H19N5O3S — CID 154829205

IUPAC2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(N2CCCN(C3=NS(=O)(=O)c4ccccc43)CC2)nc2ccccn12
InChIInChI=1S/C20H19N5O3S/c26-19-14-18(21-17-8-3-4-11-25(17)19)23-9-5-10-24(13-12-23)20-15-6-1-2-7-16(15)29(27,28)22-20/h1-4,6-8,11,14H,5,9-10,12-13H2
InChIKeyMLVGTPWODXDVSD-UHFFFAOYSA-N
MW409.47 g/mol
LogP1.36
Rot. Bonds1

About 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one

2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one (PubChem CID 154829205) has the molecular formula C20H19N5O3S and a molecular weight of 409.47 g/mol. Its IUPAC name is 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one
PubChem CID154829205
Molecular FormulaC20H19N5O3S
Molecular Weight409.47 g/mol
Exact Mass409.12
IUPAC Name2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1cc(N2CCCN(C3=NS(=O)(=O)c4ccccc43)CC2)nc2ccccn12
InChIInChI=1S/C20H19N5O3S/c26-19-14-18(21-17-8-3-4-11-25(17)19)23-9-5-10-24(13-12-23)20-15-6-1-2-7-16(15)29(27,28)22-20/h1-4,6-8,11,14H,5,9-10,12-13H2
InChIKeyMLVGTPWODXDVSD-UHFFFAOYSA-N
XLogP1.36
TPSA87.35 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one (CID 154829205) is 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one is O=c1cc(N2CCCN(C3=NS(=O)(=O)c4ccccc43)CC2)nc2ccccn12.
What is the InChIKey of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is MLVGTPWODXDVSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N5O3S/c26-19-14-18(21-17-8-3-4-11-25(17)19)23-9-5-10-24(13-12-23)20-15-6-1-2-7-16(15)29(27,28)22-20/h1-4,6-8,11,14H,5,9-10,12-13H2.
What are the key properties of 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one?
2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 409.47 g/mol, XLogP of 1.36, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1,1-dioxo-1,2-benzothiazol-3-yl)-1,4-diazepan-1-yl]pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 154829205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).