5-(1,1-dioxido-1,5,2-dithiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide

C20H19FN4O4S2-2 — CID 22346260

IUPAC5-(1,1-dioxido-1,5,2-dithiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc(N2CCSCCS2([O-])[O-])c2cccnc2c1O
InChIInChI=1S/C20H21FN4O4S2/c21-14-5-3-13(4-6-14)12-23-20(27)17-18(26)16-15(2-1-7-22-16)19(24-17)25-8-9-30-10-11-31(25,28)29/h1-7,26,28-29H,8-12H2,(H,23,27)/p-2
InChIKeyORDDWROTGHYRQY-UHFFFAOYSA-L
MW462.53 g/mol
LogP2.94
Rot. Bonds4

About 5-(1,1-dioxido-1,5,2-dithiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide

5-(1,1-dioxido-1,5,2-dithiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide (PubChem CID 22346260) has the molecular formula C20H19FN4O4S2-2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 5-(1,1-dioxido-1,5,2-dithiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide.

Molecular Properties

Compound Name5-(1,1-dioxido-1,5,2-dithiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
PubChem CID22346260
Molecular FormulaC20H19FN4O4S2-2
Molecular Weight462.53 g/mol
Exact Mass462.08
IUPAC Name5-(1,1-dioxido-1,5,2-dithiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc(N2CCSCCS2([O-])[O-])c2cccnc2c1O
InChIInChI=1S/C20H21FN4O4S2/c21-14-5-3-13(4-6-14)12-23-20(27)17-18(26)16-15(2-1-7-22-16)19(24-17)25-8-9-30-10-11-31(25,28)29/h1-7,26,28-29H,8-12H2,(H,23,27)/p-2
InChIKeyORDDWROTGHYRQY-UHFFFAOYSA-L
XLogP2.94
TPSA124.47 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.53
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(5-ethyl-1,1-dioxido-4-oxo-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 22346335
5-(1,5,2-dithiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 142135337
5-(1,1-dioxo-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 10303080
5-(1,1-dihydroxy-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 22346479
N-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazin-1-yl)-1,6-naphthyridine-7-carboxamide
CID 15958274
N-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxo-1,3-diazinan-1-yl)-1,6-naphthyridine-7-carboxamide
CID 22346465
methyl 7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridine-5-carboxylate
CID 141443978
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 86280638
tert-butyl 2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]-1,2,5-thiadiazepane-5-carboxylate
CID 70130185
[5-(1,1-dioxothiazinan-2-yl)-7-[(4-fluorophenyl)methylcarbamoyl]-1,6-naphthyridin-8-yl] 4-methylbenzenesulfonate
CID 59983162
N-(2-amino-2-oxoethyl)-5-(1,1-dioxo-1,2-thiazolidin-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 70998753
5-(1,1-dihydroxythiazinan-2-yl)-N-[[4-fluoro-2-[2-(methylamino)-2-oxoethyl]phenyl]methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 70037780

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dioxido-1,5,2-dithiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide?
The IUPAC name of 5-(1,1-dioxido-1,5,2-dithiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide (CID 22346260) is 5-(1,1-dioxido-1,5,2-dithiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide.
What is the SMILES notation for 5-(1,1-dioxido-1,5,2-dithiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide?
The canonical SMILES for 5-(1,1-dioxido-1,5,2-dithiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide is O=C(NCc1ccc(F)cc1)c1nc(N2CCSCCS2([O-])[O-])c2cccnc2c1O.
What is the InChIKey of 5-(1,1-dioxido-1,5,2-dithiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide?
The InChIKey is ORDDWROTGHYRQY-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H21FN4O4S2/c21-14-5-3-13(4-6-14)12-23-20(27)17-18(26)16-15(2-1-7-22-16)19(24-17)25-8-9-30-10-11-31(25,28)29/h1-7,26,28-29H,8-12H2,(H,23,27)/p-2.
What are the key properties of 5-(1,1-dioxido-1,5,2-dithiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide?
5-(1,1-dioxido-1,5,2-dithiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide has a molecular weight of 462.53 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dioxido-1,5,2-dithiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 22346260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).