[7-methyl-4-(3-methylsulfanylanilino)-1,8-naphthyridin-3-yl]-(4-methylpiperidin-1-yl)methanone;hydrochloride

C23H27ClN4OS — CID 146064211

IUPAC[7-methyl-4-(3-methylsulfanylanilino)-1,8-naphthyridin-3-yl]-(4-methylpiperidin-1-yl)methanone;hydrochloride
SMILESCSc1cccc(Nc2c(C(=O)N3CCC(C)CC3)cnc3nc(C)ccc23)c1.Cl
InChIInChI=1S/C23H26N4OS.ClH/c1-15-9-11-27(12-10-15)23(28)20-14-24-22-19(8-7-16(2)25-22)21(20)26-17-5-4-6-18(13-17)29-3;/h4-8,13-15H,9-12H2,1-3H3,(H,24,25,26);1H
InChIKeyVVRWQLFBEDWFGI-UHFFFAOYSA-N
MW443.02 g/mol
LogP5.70
Rot. Bonds4

About [7-methyl-4-(3-methylsulfanylanilino)-1,8-naphthyridin-3-yl]-(4-methylpiperidin-1-yl)methanone;hydrochloride

[7-methyl-4-(3-methylsulfanylanilino)-1,8-naphthyridin-3-yl]-(4-methylpiperidin-1-yl)methanone;hydrochloride (PubChem CID 146064211) has the molecular formula C23H27ClN4OS and a molecular weight of 443.02 g/mol. Its IUPAC name is [7-methyl-4-(3-methylsulfanylanilino)-1,8-naphthyridin-3-yl]-(4-methylpiperidin-1-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[7-methyl-4-(3-methylsulfanylanilino)-1,8-naphthyridin-3-yl]-(4-methylpiperidin-1-yl)methanone;hydrochloride
PubChem CID146064211
Molecular FormulaC23H27ClN4OS
Molecular Weight443.02 g/mol
Exact Mass442.16
IUPAC Name[7-methyl-4-(3-methylsulfanylanilino)-1,8-naphthyridin-3-yl]-(4-methylpiperidin-1-yl)methanone;hydrochloride
SMILESCSc1cccc(Nc2c(C(=O)N3CCC(C)CC3)cnc3nc(C)ccc23)c1.Cl
InChIInChI=1S/C23H26N4OS.ClH/c1-15-9-11-27(12-10-15)23(28)20-14-24-22-19(8-7-16(2)25-22)21(20)26-17-5-4-6-18(13-17)29-3;/h4-8,13-15H,9-12H2,1-3H3,(H,24,25,26);1H
InChIKeyVVRWQLFBEDWFGI-UHFFFAOYSA-N
XLogP5.70
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.02
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(3,4-difluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-(4-methylpiperidin-1-yl)methanone;hydrochloride
CID 146064202
[4-(4-methoxyanilino)-7-methyl-1,8-naphthyridin-3-yl]-(4-methylpiperidin-1-yl)methanone;hydrochloride
CID 146064190
N-[4-[[7-methyl-3-(4-methylpiperidine-1-carbonyl)-1,8-naphthyridin-4-yl]amino]phenyl]acetamide
CID 53132327
[4-(4-ethoxyanilino)-7-methyl-1,8-naphthyridin-3-yl]-(4-methylpiperidin-1-yl)methanone;hydrochloride
CID 146064188
[4-(3-fluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-piperidin-1-ylmethanone;hydrochloride
CID 146063793
[4-(3-chloroanilino)-7-methyl-1,8-naphthyridin-3-yl]-piperidin-1-ylmethanone;hydrochloride
CID 146063816
[4-(3-ethylanilino)-7-methyl-1,8-naphthyridin-3-yl]-(3-methylpiperidin-1-yl)methanone;hydrochloride
CID 146064141
[4-(3-chloroanilino)-7-methyl-1,8-naphthyridin-3-yl]-morpholin-4-ylmethanone;hydrochloride
CID 146063918
[4-(3-ethylanilino)-7-methyl-1,8-naphthyridin-3-yl]-[(3R)-3-methylpiperidin-1-yl]methanone
CID 95092576
[7-methyl-4-[3-(trifluoromethyl)anilino]-1,8-naphthyridin-3-yl]-pyrrolidin-1-ylmethanone;hydrochloride
CID 146063718
[4-(3-fluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-[(2R)-2-methylpiperidin-1-yl]methanone
CID 95092522
[4-(4-fluoroanilino)-7-methyl-1,8-naphthyridin-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 53132281

Frequently Asked Questions

What is the IUPAC name of [7-methyl-4-(3-methylsulfanylanilino)-1,8-naphthyridin-3-yl]-(4-methylpiperidin-1-yl)methanone;hydrochloride?
The IUPAC name of [7-methyl-4-(3-methylsulfanylanilino)-1,8-naphthyridin-3-yl]-(4-methylpiperidin-1-yl)methanone;hydrochloride (CID 146064211) is [7-methyl-4-(3-methylsulfanylanilino)-1,8-naphthyridin-3-yl]-(4-methylpiperidin-1-yl)methanone;hydrochloride.
What is the SMILES notation for [7-methyl-4-(3-methylsulfanylanilino)-1,8-naphthyridin-3-yl]-(4-methylpiperidin-1-yl)methanone;hydrochloride?
The canonical SMILES for [7-methyl-4-(3-methylsulfanylanilino)-1,8-naphthyridin-3-yl]-(4-methylpiperidin-1-yl)methanone;hydrochloride is CSc1cccc(Nc2c(C(=O)N3CCC(C)CC3)cnc3nc(C)ccc23)c1.Cl.
What is the InChIKey of [7-methyl-4-(3-methylsulfanylanilino)-1,8-naphthyridin-3-yl]-(4-methylpiperidin-1-yl)methanone;hydrochloride?
The InChIKey is VVRWQLFBEDWFGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4OS.ClH/c1-15-9-11-27(12-10-15)23(28)20-14-24-22-19(8-7-16(2)25-22)21(20)26-17-5-4-6-18(13-17)29-3;/h4-8,13-15H,9-12H2,1-3H3,(H,24,25,26);1H.
What are the key properties of [7-methyl-4-(3-methylsulfanylanilino)-1,8-naphthyridin-3-yl]-(4-methylpiperidin-1-yl)methanone;hydrochloride?
[7-methyl-4-(3-methylsulfanylanilino)-1,8-naphthyridin-3-yl]-(4-methylpiperidin-1-yl)methanone;hydrochloride has a molecular weight of 443.02 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-methyl-4-(3-methylsulfanylanilino)-1,8-naphthyridin-3-yl]-(4-methylpiperidin-1-yl)methanone;hydrochloride is sourced from PubChem (CID 146064211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).