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

C20H22FN5O4S — CID 22346479

IUPAC5-(1,1-dihydroxy-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc(N2CCNCCS2(O)O)c2cccnc2c1O
InChIInChI=1S/C20H22FN5O4S/c21-14-5-3-13(4-6-14)12-24-20(28)17-18(27)16-15(2-1-7-23-16)19(25-17)26-10-8-22-9-11-31(26,29)30/h1-7,22,27,29-30H,8-12H2,(H,24,28)
InChIKeyMXQUTILRIFTUKR-UHFFFAOYSA-N
MW447.49 g/mol
LogP2.48
Rot. Bonds4

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

5-(1,1-dihydroxy-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide (PubChem CID 22346479) has the molecular formula C20H22FN5O4S and a molecular weight of 447.49 g/mol. Its IUPAC name is 5-(1,1-dihydroxy-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide.

Molecular Properties

Compound Name5-(1,1-dihydroxy-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
PubChem CID22346479
Molecular FormulaC20H22FN5O4S
Molecular Weight447.49 g/mol
Exact Mass447.14
IUPAC Name5-(1,1-dihydroxy-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
SMILESO=C(NCc1ccc(F)cc1)c1nc(N2CCNCCS2(O)O)c2cccnc2c1O
InChIInChI=1S/C20H22FN5O4S/c21-14-5-3-13(4-6-14)12-24-20(28)17-18(27)16-15(2-1-7-23-16)19(25-17)26-10-8-22-9-11-31(26,29)30/h1-7,22,27,29-30H,8-12H2,(H,24,28)
InChIKeyMXQUTILRIFTUKR-UHFFFAOYSA-N
XLogP2.48
TPSA130.84 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

5-(1,1-dioxo-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 10303080
N-[(4-fluorophenyl)methyl]-8-hydroxy-5-(4-methylpiperazin-1-yl)-1,6-naphthyridine-7-carboxamide
CID 15958274
5-(1,1-dioxido-1,5,2-dithiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 22346260
N-[(4-fluorophenyl)methyl]-8-hydroxy-5-(2-oxo-1,3-diazinan-1-yl)-1,6-naphthyridine-7-carboxamide
CID 22346465
5-(1,5,2-dithiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 142135337
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-(1,1-dihydroxythiazinan-2-yl)-N-[[4-fluoro-2-[2-(methylamino)-2-oxoethyl]phenyl]methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 70037780
N-[(3,5-dichlorophenyl)methyl]-8-hydroxy-5-piperazin-1-yl-1,6-naphthyridine-7-carboxamide
CID 10137646
5-(4-fluorophenyl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide
CID 86280638
5-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-8-hydroxy-1,6-naphthyridine-7-carboxylic acid
CID 70038018
methyl 7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridine-5-carboxylate
CID 141443978
tert-butyl 2-[7-[(4-fluorophenyl)methylcarbamoyl]-8-hydroxy-1,6-naphthyridin-5-yl]-1,2,5-thiadiazepane-5-carboxylate
CID 70130185

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dihydroxy-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide?
The IUPAC name of 5-(1,1-dihydroxy-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide (CID 22346479) is 5-(1,1-dihydroxy-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide.
What is the SMILES notation for 5-(1,1-dihydroxy-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide?
The canonical SMILES for 5-(1,1-dihydroxy-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide is O=C(NCc1ccc(F)cc1)c1nc(N2CCNCCS2(O)O)c2cccnc2c1O.
What is the InChIKey of 5-(1,1-dihydroxy-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide?
The InChIKey is MXQUTILRIFTUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O4S/c21-14-5-3-13(4-6-14)12-24-20(28)17-18(27)16-15(2-1-7-23-16)19(25-17)26-10-8-22-9-11-31(26,29)30/h1-7,22,27,29-30H,8-12H2,(H,24,28).
What are the key properties of 5-(1,1-dihydroxy-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide?
5-(1,1-dihydroxy-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide has a molecular weight of 447.49 g/mol, XLogP of 2.48, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dihydroxy-1,2,5-thiadiazepan-2-yl)-N-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxamide is sourced from PubChem (CID 22346479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).