[8-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1,6-naphthyridin-2-yl]-piperazin-1-ylmethanone

C21H21N5O3S — CID 118665734

IUPAC[8-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1,6-naphthyridin-2-yl]-piperazin-1-ylmethanone
SMILESCN1c2ccc(-c3cncc4ccc(C(=O)N5CCNCC5)nc34)cc2CS1(=O)=O
InChIInChI=1S/C21H21N5O3S/c1-25-19-5-3-14(10-16(19)13-30(25,28)29)17-12-23-11-15-2-4-18(24-20(15)17)21(27)26-8-6-22-7-9-26/h2-5,10-12,22H,6-9,13H2,1H3
InChIKeyKJKMKBSEKCRXAC-UHFFFAOYSA-N
MW423.50 g/mol
LogP1.62
Rot. Bonds2

About [8-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1,6-naphthyridin-2-yl]-piperazin-1-ylmethanone

[8-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1,6-naphthyridin-2-yl]-piperazin-1-ylmethanone (PubChem CID 118665734) has the molecular formula C21H21N5O3S and a molecular weight of 423.50 g/mol. Its IUPAC name is [8-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1,6-naphthyridin-2-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[8-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1,6-naphthyridin-2-yl]-piperazin-1-ylmethanone
PubChem CID118665734
Molecular FormulaC21H21N5O3S
Molecular Weight423.50 g/mol
Exact Mass423.14
IUPAC Name[8-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1,6-naphthyridin-2-yl]-piperazin-1-ylmethanone
SMILESCN1c2ccc(-c3cncc4ccc(C(=O)N5CCNCC5)nc34)cc2CS1(=O)=O
InChIInChI=1S/C21H21N5O3S/c1-25-19-5-3-14(10-16(19)13-30(25,28)29)17-12-23-11-15-2-4-18(24-20(15)17)21(27)26-8-6-22-7-9-26/h2-5,10-12,22H,6-9,13H2,1H3
InChIKeyKJKMKBSEKCRXAC-UHFFFAOYSA-N
XLogP1.62
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.50
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [8-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1,6-naphthyridin-2-yl]-piperazin-1-ylmethanone?
The IUPAC name of [8-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1,6-naphthyridin-2-yl]-piperazin-1-ylmethanone (CID 118665734) is [8-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1,6-naphthyridin-2-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [8-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1,6-naphthyridin-2-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [8-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1,6-naphthyridin-2-yl]-piperazin-1-ylmethanone is CN1c2ccc(-c3cncc4ccc(C(=O)N5CCNCC5)nc34)cc2CS1(=O)=O.
What is the InChIKey of [8-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1,6-naphthyridin-2-yl]-piperazin-1-ylmethanone?
The InChIKey is KJKMKBSEKCRXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3S/c1-25-19-5-3-14(10-16(19)13-30(25,28)29)17-12-23-11-15-2-4-18(24-20(15)17)21(27)26-8-6-22-7-9-26/h2-5,10-12,22H,6-9,13H2,1H3.
What are the key properties of [8-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1,6-naphthyridin-2-yl]-piperazin-1-ylmethanone?
[8-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1,6-naphthyridin-2-yl]-piperazin-1-ylmethanone has a molecular weight of 423.50 g/mol, XLogP of 1.62, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(1-methyl-2,2-dioxo-3H-2,1-benzothiazol-5-yl)-1,6-naphthyridin-2-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 118665734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).