N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-fluoro-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;ethane;3-fluoro-N-[2-(3-methoxypyrrolidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

C55H65F2N11O7S2 — CID 143786887

IUPACN-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-fluoro-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;ethane;3-fluoro-N-[2-(3-methoxypyrrolidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCC.CN(C)C1CCN(CCNC(=O)c2c(=O)c3cc(F)c(N4CCOCC4)nc3n3c2sc2ccccc23)C1.COC1CCN(CCNC(=O)c2c(=O)c3cc(F)c(N4CCOCC4)nc3n3c2sc2ccccc23)C1
InChIInChI=1S/C27H31FN6O3S.C26H28FN5O4S.C2H6/c1-31(2)17-7-9-32(16-17)10-8-29-26(36)22-23(35)18-15-19(28)25(33-11-13-37-14-12-33)30-24(18)34-20-5-3-4-6-21(20)38-27(22)34;1-35-16-6-8-30(15-16)9-7-28-25(34)21-22(33)17-14-18(27)24(31-10-12-36-13-11-31)29-23(17)32-19-4-2-3-5-20(19)37-26(21)32;1-2/h3-6,15,17H,7-14,16H2,1-2H3,(H,29,36);2-5,14,16H,6-13,15H2,1H3,(H,28,34);1-2H3
InChIKeyYBTSDQUAWDWKOP-UHFFFAOYSA-N
MW1094.32 g/mol
LogP5.92
Rot. Bonds12

About N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-fluoro-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;ethane;3-fluoro-N-[2-(3-methoxypyrrolidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-fluoro-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;ethane;3-fluoro-N-[2-(3-methoxypyrrolidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 143786887) has the molecular formula C55H65F2N11O7S2 and a molecular weight of 1094.32 g/mol. Its IUPAC name is N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-fluoro-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;ethane;3-fluoro-N-[2-(3-methoxypyrrolidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound NameN-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-fluoro-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;ethane;3-fluoro-N-[2-(3-methoxypyrrolidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID143786887
Molecular FormulaC55H65F2N11O7S2
Molecular Weight1094.32 g/mol
Exact Mass1093.45
IUPAC NameN-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-fluoro-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;ethane;3-fluoro-N-[2-(3-methoxypyrrolidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCC.CN(C)C1CCN(CCNC(=O)c2c(=O)c3cc(F)c(N4CCOCC4)nc3n3c2sc2ccccc23)C1.COC1CCN(CCNC(=O)c2c(=O)c3cc(F)c(N4CCOCC4)nc3n3c2sc2ccccc23)C1
InChIInChI=1S/C27H31FN6O3S.C26H28FN5O4S.C2H6/c1-31(2)17-7-9-32(16-17)10-8-29-26(36)22-23(35)18-15-19(28)25(33-11-13-37-14-12-33)30-24(18)34-20-5-3-4-6-21(20)38-27(22)34;1-35-16-6-8-30(15-16)9-7-28-25(34)21-22(33)17-14-18(27)24(31-10-12-36-13-11-31)29-23(17)32-19-4-2-3-5-20(19)37-26(21)32;1-2/h3-6,15,17H,7-14,16H2,1-2H3,(H,29,36);2-5,14,16H,6-13,15H2,1H3,(H,28,34);1-2H3
InChIKeyYBTSDQUAWDWKOP-UHFFFAOYSA-N
XLogP5.92
TPSA170.83 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001094.32
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Analyze N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-fluoro-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;ethane;3-fluoro-N-[2-(3-methoxypyrrolidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-fluoro-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;ethane;3-fluoro-N-[2-(3-methoxypyrrolidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-fluoro-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;ethane;3-fluoro-N-[2-(3-methoxypyrrolidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (CID 143786887) is N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-fluoro-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;ethane;3-fluoro-N-[2-(3-methoxypyrrolidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-fluoro-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;ethane;3-fluoro-N-[2-(3-methoxypyrrolidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-fluoro-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;ethane;3-fluoro-N-[2-(3-methoxypyrrolidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is CC.CN(C)C1CCN(CCNC(=O)c2c(=O)c3cc(F)c(N4CCOCC4)nc3n3c2sc2ccccc23)C1.COC1CCN(CCNC(=O)c2c(=O)c3cc(F)c(N4CCOCC4)nc3n3c2sc2ccccc23)C1.
What is the InChIKey of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-fluoro-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;ethane;3-fluoro-N-[2-(3-methoxypyrrolidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is YBTSDQUAWDWKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3S.C26H28FN5O4S.C2H6/c1-31(2)17-7-9-32(16-17)10-8-29-26(36)22-23(35)18-15-19(28)25(33-11-13-37-14-12-33)30-24(18)34-20-5-3-4-6-21(20)38-27(22)34;1-35-16-6-8-30(15-16)9-7-28-25(34)21-22(33)17-14-18(27)24(31-10-12-36-13-11-31)29-23(17)32-19-4-2-3-5-20(19)37-26(21)32;1-2/h3-6,15,17H,7-14,16H2,1-2H3,(H,29,36);2-5,14,16H,6-13,15H2,1H3,(H,28,34);1-2H3.
What are the key properties of N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-fluoro-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;ethane;3-fluoro-N-[2-(3-methoxypyrrolidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-fluoro-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;ethane;3-fluoro-N-[2-(3-methoxypyrrolidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 1094.32 g/mol, XLogP of 5.92, 12 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-3-fluoro-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide;ethane;3-fluoro-N-[2-(3-methoxypyrrolidin-1-yl)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 143786887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).