3-fluoro-N-[2-[3-hydroxypropyl(propyl)amino]ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

C27H32FN5O4S — CID 71021747

IUPAC3-fluoro-N-[2-[3-hydroxypropyl(propyl)amino]ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCCCN(CCCO)CCNC(=O)c1c(=O)c2cc(F)c(N3CCOCC3)nc2n2c1sc1ccccc12
InChIInChI=1S/C27H32FN5O4S/c1-2-9-31(10-5-14-34)11-8-29-26(36)22-23(35)18-17-19(28)25(32-12-15-37-16-13-32)30-24(18)33-20-6-3-4-7-21(20)38-27(22)33/h3-4,6-7,17,34H,2,5,8-16H2,1H3,(H,29,36)
InChIKeyMHHDXZVKNSTGEI-UHFFFAOYSA-N
MW541.65 g/mol
LogP2.86
Rot. Bonds10

About 3-fluoro-N-[2-[3-hydroxypropyl(propyl)amino]ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide

3-fluoro-N-[2-[3-hydroxypropyl(propyl)amino]ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (PubChem CID 71021747) has the molecular formula C27H32FN5O4S and a molecular weight of 541.65 g/mol. Its IUPAC name is 3-fluoro-N-[2-[3-hydroxypropyl(propyl)amino]ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.

Molecular Properties

Compound Name3-fluoro-N-[2-[3-hydroxypropyl(propyl)amino]ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
PubChem CID71021747
Molecular FormulaC27H32FN5O4S
Molecular Weight541.65 g/mol
Exact Mass541.22
IUPAC Name3-fluoro-N-[2-[3-hydroxypropyl(propyl)amino]ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
SMILESCCCN(CCCO)CCNC(=O)c1c(=O)c2cc(F)c(N3CCOCC3)nc2n2c1sc1ccccc12
InChIInChI=1S/C27H32FN5O4S/c1-2-9-31(10-5-14-34)11-8-29-26(36)22-23(35)18-17-19(28)25(32-12-15-37-16-13-32)30-24(18)33-20-6-3-4-7-21(20)38-27(22)33/h3-4,6-7,17,34H,2,5,8-16H2,1H3,(H,29,36)
InChIKeyMHHDXZVKNSTGEI-UHFFFAOYSA-N
XLogP2.86
TPSA99.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-ethyl-3-fluoro-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 143786783
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
3-fluoro-2-morpholin-4-yl-5-oxo-N-(pyrrolidin-2-ylmethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 25260294
N-[2-(methylamino)ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 146563614
3-fluoro-2-(4-methyl-1,4-diazepan-1-yl)-6-(morpholine-4-carbonyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridin-5-one
CID 53379220
2-morpholin-4-yl-5-oxo-N-(2-sulfanyloxyethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 143786781
3-morpholin-4-yl-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 59516472
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
2-(2-hydroxyethylamino)-5-oxo-N-(2-pyrrolidin-1-ylethyl)-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 59516479
N-(2-methoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide
CID 25257093
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
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

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-N-[2-[3-hydroxypropyl(propyl)amino]ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The IUPAC name of 3-fluoro-N-[2-[3-hydroxypropyl(propyl)amino]ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide (CID 71021747) is 3-fluoro-N-[2-[3-hydroxypropyl(propyl)amino]ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide.
What is the SMILES notation for 3-fluoro-N-[2-[3-hydroxypropyl(propyl)amino]ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The canonical SMILES for 3-fluoro-N-[2-[3-hydroxypropyl(propyl)amino]ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is CCCN(CCCO)CCNC(=O)c1c(=O)c2cc(F)c(N3CCOCC3)nc2n2c1sc1ccccc12.
What is the InChIKey of 3-fluoro-N-[2-[3-hydroxypropyl(propyl)amino]ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
The InChIKey is MHHDXZVKNSTGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN5O4S/c1-2-9-31(10-5-14-34)11-8-29-26(36)22-23(35)18-17-19(28)25(32-12-15-37-16-13-32)30-24(18)33-20-6-3-4-7-21(20)38-27(22)33/h3-4,6-7,17,34H,2,5,8-16H2,1H3,(H,29,36).
What are the key properties of 3-fluoro-N-[2-[3-hydroxypropyl(propyl)amino]ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide?
3-fluoro-N-[2-[3-hydroxypropyl(propyl)amino]ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide has a molecular weight of 541.65 g/mol, XLogP of 2.86, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-N-[2-[3-hydroxypropyl(propyl)amino]ethyl]-2-morpholin-4-yl-5-oxo-[1,3]benzothiazolo[3,2-a][1,8]naphthyridine-6-carboxamide is sourced from PubChem (CID 71021747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).