N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-benzothiazole-6-carboxamide;dihydrochloride

C18H20Cl2N4OS — CID 154893164

IUPACN-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-benzothiazole-6-carboxamide;dihydrochloride
SMILESCc1ncc2c(c1CNC(=O)c1ccc3ncsc3c1)CCNC2.Cl.Cl
InChIInChI=1S/C18H18N4OS.2ClH/c1-11-15(14-4-5-19-7-13(14)8-20-11)9-21-18(23)12-2-3-16-17(6-12)24-10-22-16;;/h2-3,6,8,10,19H,4-5,7,9H2,1H3,(H,21,23);2*1H
InChIKeyFRLKPZMXGREQJK-UHFFFAOYSA-N
MW411.36 g/mol
LogP3.42
Rot. Bonds3

About N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-benzothiazole-6-carboxamide;dihydrochloride

N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-benzothiazole-6-carboxamide;dihydrochloride (PubChem CID 154893164) has the molecular formula C18H20Cl2N4OS and a molecular weight of 411.36 g/mol. Its IUPAC name is N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-benzothiazole-6-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-benzothiazole-6-carboxamide;dihydrochloride
PubChem CID154893164
Molecular FormulaC18H20Cl2N4OS
Molecular Weight411.36 g/mol
Exact Mass410.07
IUPAC NameN-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-benzothiazole-6-carboxamide;dihydrochloride
SMILESCc1ncc2c(c1CNC(=O)c1ccc3ncsc3c1)CCNC2.Cl.Cl
InChIInChI=1S/C18H18N4OS.2ClH/c1-11-15(14-4-5-19-7-13(14)8-20-11)9-21-18(23)12-2-3-16-17(6-12)24-10-22-16;;/h2-3,6,8,10,19H,4-5,7,9H2,1H3,(H,21,23);2*1H
InChIKeyFRLKPZMXGREQJK-UHFFFAOYSA-N
XLogP3.42
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.36
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-hydroxy-4-methyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
CID 56904541
N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-pyrrolidin-1-ylbenzamide
CID 56886955
4-(2-hydroxyethylsulfanyl)-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]benzamide
CID 56883318
N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-morpholin-4-ylbenzamide
CID 56882113
N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-3-(2-oxoimidazolidin-1-yl)benzamide
CID 56895753
3,5-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,2-oxazole-4-carboxamide
CID 56914454
N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-5-propyl-1H-pyrazole-3-carboxamide;dihydrochloride
CID 154896503
N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-4-oxo-3H-phthalazine-1-carboxamide
CID 56881694
5-fluoro-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1H-indole-2-carboxamide
CID 56891334
5,7-dimethyl-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 56909513
(2S,3R)-2-amino-3-hydroxy-N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]butanamide
CID 56893649
N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepine-3-carboxamide
CID 56900452

Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-benzothiazole-6-carboxamide;dihydrochloride?
The IUPAC name of N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-benzothiazole-6-carboxamide;dihydrochloride (CID 154893164) is N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-benzothiazole-6-carboxamide;dihydrochloride.
What is the SMILES notation for N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-benzothiazole-6-carboxamide;dihydrochloride?
The canonical SMILES for N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-benzothiazole-6-carboxamide;dihydrochloride is Cc1ncc2c(c1CNC(=O)c1ccc3ncsc3c1)CCNC2.Cl.Cl.
What is the InChIKey of N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-benzothiazole-6-carboxamide;dihydrochloride?
The InChIKey is FRLKPZMXGREQJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS.2ClH/c1-11-15(14-4-5-19-7-13(14)8-20-11)9-21-18(23)12-2-3-16-17(6-12)24-10-22-16;;/h2-3,6,8,10,19H,4-5,7,9H2,1H3,(H,21,23);2*1H.
What are the key properties of N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-benzothiazole-6-carboxamide;dihydrochloride?
N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-benzothiazole-6-carboxamide;dihydrochloride has a molecular weight of 411.36 g/mol, XLogP of 3.42, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl)methyl]-1,3-benzothiazole-6-carboxamide;dihydrochloride is sourced from PubChem (CID 154893164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).