7-[3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid

C18H19N5O3S2 — CID 18969065

IUPAC7-[3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
SMILESCNC1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)CC1SC
InChIInChI=1S/C18H19N5O3S2/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)
InChIKeyHZZMYYJXUPLZIA-UHFFFAOYSA-N
MW417.52 g/mol
LogP1.68
Rot. Bonds5

About 7-[3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid

7-[3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (PubChem CID 18969065) has the molecular formula C18H19N5O3S2 and a molecular weight of 417.52 g/mol. Its IUPAC name is 7-[3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid.

Molecular Properties

Compound Name7-[3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
PubChem CID18969065
Molecular FormulaC18H19N5O3S2
Molecular Weight417.52 g/mol
Exact Mass417.09
IUPAC Name7-[3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
SMILESCNC1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)CC1SC
InChIInChI=1S/C18H19N5O3S2/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26)
InChIKeyHZZMYYJXUPLZIA-UHFFFAOYSA-N
XLogP1.68
TPSA100.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.52
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrate
CID 86638663
7-(3-amino-4-fluoropyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 18969089
7-(3-amino-4-methoxypyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 25204356
7-[3-amino-4-(trifluoromethyl)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 18969070
ethyl 7-[(3R,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylate
CID 139741177
7-[(3S,4S)-3-[[(3S)-3-amino-2-oxobutyl]amino]-4-methoxypyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 70203343
[7-[(3S,4S)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-3-yl] hydrogen carbonate
CID 66867317
3-(3-hydroxypyrrolidine-1-carbonyl)-7-[(3R,4R)-3-methoxy-4-(methylamino)pyrrolidin-1-yl]-1-(1,3-thiazol-2-yl)-1,8-naphthyridin-4-one
CID 139741154
7-[3-[[(2R)-2-aminopropanoyl]amino]pyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid;hydrochloride
CID 70198540
7-(4-amino-3-methoxy-3-methylpyrrolidin-1-yl)-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 18969108
7-[3-(furan-2-ylmethylcarbamoyl)azetidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 175473857
4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid
CID 10934616

Frequently Asked Questions

What is the IUPAC name of 7-[3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?
The IUPAC name of 7-[3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid (CID 18969065) is 7-[3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid.
What is the SMILES notation for 7-[3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?
The canonical SMILES for 7-[3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is CNC1CN(c2ccc3c(=O)c(C(=O)O)cn(-c4nccs4)c3n2)CC1SC.
What is the InChIKey of 7-[3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?
The InChIKey is HZZMYYJXUPLZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3S2/c1-19-12-8-22(9-13(12)27-2)14-4-3-10-15(24)11(17(25)26)7-23(16(10)21-14)18-20-5-6-28-18/h3-7,12-13,19H,8-9H2,1-2H3,(H,25,26).
What are the key properties of 7-[3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid?
7-[3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid has a molecular weight of 417.52 g/mol, XLogP of 1.68, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(methylamino)-4-methylsulfanylpyrrolidin-1-yl]-4-oxo-1-(1,3-thiazol-2-yl)-1,8-naphthyridine-3-carboxylic acid is sourced from PubChem (CID 18969065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).