4-chloro-N-[(2-chloro-1,6-naphthyridin-7-yl)methyl]-3-methylsulfanylbenzamide

C17H13Cl2N3OS — CID 176665098

IUPAC4-chloro-N-[(2-chloro-1,6-naphthyridin-7-yl)methyl]-3-methylsulfanylbenzamide
SMILESCSc1cc(C(=O)NCc2cc3nc(Cl)ccc3cn2)ccc1Cl
InChIInChI=1S/C17H13Cl2N3OS/c1-24-15-6-10(2-4-13(15)18)17(23)21-9-12-7-14-11(8-20-12)3-5-16(19)22-14/h2-8H,9H2,1H3,(H,21,23)
InChIKeyRWDUPVJLIBVPEY-UHFFFAOYSA-N
MW378.28 g/mol
LogP4.59
Rot. Bonds4

About 4-chloro-N-[(2-chloro-1,6-naphthyridin-7-yl)methyl]-3-methylsulfanylbenzamide

4-chloro-N-[(2-chloro-1,6-naphthyridin-7-yl)methyl]-3-methylsulfanylbenzamide (PubChem CID 176665098) has the molecular formula C17H13Cl2N3OS and a molecular weight of 378.28 g/mol. Its IUPAC name is 4-chloro-N-[(2-chloro-1,6-naphthyridin-7-yl)methyl]-3-methylsulfanylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[(2-chloro-1,6-naphthyridin-7-yl)methyl]-3-methylsulfanylbenzamide
PubChem CID176665098
Molecular FormulaC17H13Cl2N3OS
Molecular Weight378.28 g/mol
Exact Mass377.02
IUPAC Name4-chloro-N-[(2-chloro-1,6-naphthyridin-7-yl)methyl]-3-methylsulfanylbenzamide
SMILESCSc1cc(C(=O)NCc2cc3nc(Cl)ccc3cn2)ccc1Cl
InChIInChI=1S/C17H13Cl2N3OS/c1-24-15-6-10(2-4-13(15)18)17(23)21-9-12-7-14-11(8-20-12)3-5-16(19)22-14/h2-8H,9H2,1H3,(H,21,23)
InChIKeyRWDUPVJLIBVPEY-UHFFFAOYSA-N
XLogP4.59
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

CID 176665731
CID 176665731
N-[[2-[6-(4,7-diazaspiro[2.5]octan-7-yl)-3,4-dimethyl-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 176665246
4-ethyl-N-[[2-(6-fluoro-2-pyridinyl)-1,6-naphthyridin-7-yl]methyl]-3-methylsulfonylbenzamide
CID 176665328
N-[[2-[6-(4,7-diazaspiro[2.5]octan-7-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 176665359
N-[[2-[6-(4,4-difluoropyrrolidin-3-yl)oxy-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 176665915
N-[[2-[6-(3,5-dimethylpiperidin-1-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-6-methyl-5-methylsulfanylpyridine-3-carboxamide
CID 176666909
N-[[2-[3-(1,2-dihydropyridin-4-yl)piperidin-1-yl]-1,6-naphthyridin-7-yl]methyl]-4-methyl-3-methylsulfanylbenzamide
CID 176665507
N-[[2-[6-(2,6-dimethylmorpholin-4-yl)-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-methylsulfanylbenzamide
CID 176665353
3-chloro-N-[[2-[6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]benzamide
CID 176665711
4-chloro-N-[[2-(6-cyclopropylpyrazin-2-yl)-1,6-naphthyridin-7-yl]methyl]-3-fluoro-5-methylsulfonylbenzamide
CID 170545018
N-[[2-[6-[(3aR,7aR)-3,3a,4,6,7,7a-hexahydro-2H-furo[3,2-c]pyridin-5-yl]-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-4-chloro-3-methylsulfonylbenzamide
CID 170544789
N-[[2-[6-(3,5-dimethylpiperidin-1-yl)-5-fluoro-2-pyridinyl]-1,6-naphthyridin-7-yl]methyl]-3-(2-hydroxyethylsulfanyl)-4-methylbenzamide
CID 176665435

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(2-chloro-1,6-naphthyridin-7-yl)methyl]-3-methylsulfanylbenzamide?
The IUPAC name of 4-chloro-N-[(2-chloro-1,6-naphthyridin-7-yl)methyl]-3-methylsulfanylbenzamide (CID 176665098) is 4-chloro-N-[(2-chloro-1,6-naphthyridin-7-yl)methyl]-3-methylsulfanylbenzamide.
What is the SMILES notation for 4-chloro-N-[(2-chloro-1,6-naphthyridin-7-yl)methyl]-3-methylsulfanylbenzamide?
The canonical SMILES for 4-chloro-N-[(2-chloro-1,6-naphthyridin-7-yl)methyl]-3-methylsulfanylbenzamide is CSc1cc(C(=O)NCc2cc3nc(Cl)ccc3cn2)ccc1Cl.
What is the InChIKey of 4-chloro-N-[(2-chloro-1,6-naphthyridin-7-yl)methyl]-3-methylsulfanylbenzamide?
The InChIKey is RWDUPVJLIBVPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13Cl2N3OS/c1-24-15-6-10(2-4-13(15)18)17(23)21-9-12-7-14-11(8-20-12)3-5-16(19)22-14/h2-8H,9H2,1H3,(H,21,23).
What are the key properties of 4-chloro-N-[(2-chloro-1,6-naphthyridin-7-yl)methyl]-3-methylsulfanylbenzamide?
4-chloro-N-[(2-chloro-1,6-naphthyridin-7-yl)methyl]-3-methylsulfanylbenzamide has a molecular weight of 378.28 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(2-chloro-1,6-naphthyridin-7-yl)methyl]-3-methylsulfanylbenzamide is sourced from PubChem (CID 176665098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).