2-(3-aminopyrrolidin-1-yl)-3-fluoro-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

C25H27FN6O2S — CID 11705928

IUPAC2-(3-aminopyrrolidin-1-yl)-3-fluoro-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESNC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)NCCN2CCCC2)c2sc4ccccc4n23)C1
InChIInChI=1S/C25H27FN6O2S/c26-17-13-16-21(33)20(24(34)28-8-12-30-9-3-4-10-30)25-32(18-5-1-2-6-19(18)35-25)22(16)29-23(17)31-11-7-15(27)14-31/h1-2,5-6,13,15H,3-4,7-12,14,27H2,(H,28,34)
InChIKeyKJFAWEQQSCAKGS-UHFFFAOYSA-N
MW494.60 g/mol
LogP2.56
Rot. Bonds5

About 2-(3-aminopyrrolidin-1-yl)-3-fluoro-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

2-(3-aminopyrrolidin-1-yl)-3-fluoro-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 11705928) has the molecular formula C25H27FN6O2S and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-(3-aminopyrrolidin-1-yl)-3-fluoro-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Name2-(3-aminopyrrolidin-1-yl)-3-fluoro-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID11705928
Molecular FormulaC25H27FN6O2S
Molecular Weight494.60 g/mol
Exact Mass494.19
IUPAC Name2-(3-aminopyrrolidin-1-yl)-3-fluoro-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESNC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)NCCN2CCCC2)c2sc4ccccc4n23)C1
InChIInChI=1S/C25H27FN6O2S/c26-17-13-16-21(33)20(24(34)28-8-12-30-9-3-4-10-30)25-32(18-5-1-2-6-19(18)35-25)22(16)29-23(17)31-11-7-15(27)14-31/h1-2,5-6,13,15H,3-4,7-12,14,27H2,(H,28,34)
InChIKeyKJFAWEQQSCAKGS-UHFFFAOYSA-N
XLogP2.56
TPSA95.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.60
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopyrrolidin-1-yl)-3-fluoro-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of 2-(3-aminopyrrolidin-1-yl)-3-fluoro-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (CID 11705928) is 2-(3-aminopyrrolidin-1-yl)-3-fluoro-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for 2-(3-aminopyrrolidin-1-yl)-3-fluoro-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for 2-(3-aminopyrrolidin-1-yl)-3-fluoro-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is NC1CCN(c2nc3c(cc2F)c(=O)c(C(=O)NCCN2CCCC2)c2sc4ccccc4n23)C1.
What is the InChIKey of 2-(3-aminopyrrolidin-1-yl)-3-fluoro-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is KJFAWEQQSCAKGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O2S/c26-17-13-16-21(33)20(24(34)28-8-12-30-9-3-4-10-30)25-32(18-5-1-2-6-19(18)35-25)22(16)29-23(17)31-11-7-15(27)14-31/h1-2,5-6,13,15H,3-4,7-12,14,27H2,(H,28,34).
What are the key properties of 2-(3-aminopyrrolidin-1-yl)-3-fluoro-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
2-(3-aminopyrrolidin-1-yl)-3-fluoro-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 494.60 g/mol, XLogP of 2.56, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopyrrolidin-1-yl)-3-fluoro-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 11705928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).