3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxamide

C28H26FN5O2S2 — CID 11685363

IUPAC3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxamide
SMILESO=C(NCCN1CCCC1)c1c(=O)c2cc(F)c(SCCc3cnccn3)cc2n2c1sc1ccccc12
InChIInChI=1S/C28H26FN5O2S2/c29-20-15-19-22(16-24(20)37-14-7-18-17-30-8-9-31-18)34-21-5-1-2-6-23(21)38-28(34)25(26(19)35)27(36)32-10-13-33-11-3-4-12-33/h1-2,5-6,8-9,15-17H,3-4,7,10-14H2,(H,32,36)
InChIKeyXBAGFKNPGOFRSS-UHFFFAOYSA-N
MW547.68 g/mol
LogP4.76
Rot. Bonds8

About 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxamide

3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxamide (PubChem CID 11685363) has the molecular formula C28H26FN5O2S2 and a molecular weight of 547.68 g/mol. Its IUPAC name is 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxamide.

Molecular Properties

Compound Name3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxamide
PubChem CID11685363
Molecular FormulaC28H26FN5O2S2
Molecular Weight547.68 g/mol
Exact Mass547.15
IUPAC Name3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxamide
SMILESO=C(NCCN1CCCC1)c1c(=O)c2cc(F)c(SCCc3cnccn3)cc2n2c1sc1ccccc12
InChIInChI=1S/C28H26FN5O2S2/c29-20-15-19-22(16-24(20)37-14-7-18-17-30-8-9-31-18)34-21-5-1-2-6-23(21)38-28(34)25(26(19)35)27(36)32-10-13-33-11-3-4-12-33/h1-2,5-6,8-9,15-17H,3-4,7,10-14H2,(H,32,36)
InChIKeyXBAGFKNPGOFRSS-UHFFFAOYSA-N
XLogP4.76
TPSA79.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.68
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-morpholin-4-yl-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 59516472
4-[ethyl(methyl)amino]-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
CID 143205191
ethane;5-oxo-N-(2-pyrrolidin-1-ylethyl)-2-(2-pyrrolidin-1-ylethylamino)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 143205190
4-[2-(dimethylamino)ethylamino]-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12,14,16-heptaene-9-carboxamide
CID 59516625
2-(2-hydroxyethylamino)-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 59516479
14-chloro-4-(dimethylamino)-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide
CID 59516480
3-fluoro-N-(3-hydroxypropyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 53379221
N-(4-methylpiperazin-1-yl)-2-[methyl(pyrazin-2-ylmethyl)amino]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 25101784
4-(4-acetylpiperazin-1-yl)-15-chloro-8-oxo-N-(2-pyrrolidin-1-ylethyl)-11-thia-1,3,5-triazatetracyclo[8.7.0.02,7.012,17]heptadeca-2,4,6,9,12(17),13,15-heptaene-9-carboxamide
CID 59516516
N-ethyl-3-fluoro-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 143786783
N-(2-iodoethyl)-7-oxo-3,10-dithia-1-azatetracyclo[7.7.0.02,6.011,16]hexadeca-2(6),4,8,11,13,15-hexaene-8-carboxamide
CID 163456625
2-(cyclopropylmethylamino)-N-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 59516648

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxamide?
The IUPAC name of 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxamide (CID 11685363) is 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxamide.
What is the SMILES notation for 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxamide?
The canonical SMILES for 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxamide is O=C(NCCN1CCCC1)c1c(=O)c2cc(F)c(SCCc3cnccn3)cc2n2c1sc1ccccc12.
What is the InChIKey of 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxamide?
The InChIKey is XBAGFKNPGOFRSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O2S2/c29-20-15-19-22(16-24(20)37-14-7-18-17-30-8-9-31-18)34-21-5-1-2-6-23(21)38-28(34)25(26(19)35)27(36)32-10-13-33-11-3-4-12-33/h1-2,5-6,8-9,15-17H,3-4,7,10-14H2,(H,32,36).
What are the key properties of 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxamide?
3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxamide has a molecular weight of 547.68 g/mol, XLogP of 4.76, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-oxo-2-(2-pyrazin-2-ylethylsulfanyl)-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a]quinoline-6-carboxamide is sourced from PubChem (CID 11685363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).