N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-2-methyl-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide

C25H22ClN5O3S — CID 90130505

IUPACN-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-2-methyl-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
SMILESCc1cc(N2CCN(C)S2(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2nccc3ncccc23)c1
InChIInChI=1S/C25H22ClN5O3S/c1-16-14-18(31-13-12-30(2)35(31,33)34)6-7-19(16)25(32)29-17-5-8-22(26)21(15-17)24-20-4-3-10-27-23(20)9-11-28-24/h3-11,14-15H,12-13H2,1-2H3,(H,29,32)
InChIKeyOXYZZZWKAPKGTF-UHFFFAOYSA-N
MW508.00 g/mol
LogP4.51
Rot. Bonds4

About N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-2-methyl-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide

N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-2-methyl-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide (PubChem CID 90130505) has the molecular formula C25H22ClN5O3S and a molecular weight of 508.00 g/mol. Its IUPAC name is N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-2-methyl-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-2-methyl-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
PubChem CID90130505
Molecular FormulaC25H22ClN5O3S
Molecular Weight508.00 g/mol
Exact Mass507.11
IUPAC NameN-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-2-methyl-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide
SMILESCc1cc(N2CCN(C)S2(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2nccc3ncccc23)c1
InChIInChI=1S/C25H22ClN5O3S/c1-16-14-18(31-13-12-30(2)35(31,33)34)6-7-19(16)25(32)29-17-5-8-22(26)21(15-17)24-20-4-3-10-27-23(20)9-11-28-24/h3-11,14-15H,12-13H2,1-2H3,(H,29,32)
InChIKeyOXYZZZWKAPKGTF-UHFFFAOYSA-N
XLogP4.51
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.00
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide;2-chloro-N-(4-chloro-3-quinolin-2-ylphenyl)-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide;N-(4-chloro-3-quinolin-2-ylphenyl)-2-fluoro-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide;4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)-N-(4-methyl-3-quinazolin-2-ylphenyl)benzamide
CID 157225817
2-chloro-N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
CID 118463112
N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)-2-methylbenzamide
CID 90129976
N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)benzamide
CID 118463107
N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-4-(1-oxothiazinan-2-yl)benzamide
CID 144621872
2-chloro-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]-4-(thiazepan-2-yl)benzamide;propane
CID 144621463
N-(4-chloro-3-furo[3,2-c]pyridin-4-ylphenyl)-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide;N-[4-chloro-3-(1H-pyrrolo[3,2-b]pyridin-5-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide;2-cyano-N-(3-isoquinolin-1-yl-4-methylphenyl)-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide;N-(3-isoquinolin-1-yl-4-methylphenyl)-2-methyl-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
CID 158539693
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
CID 90118058
N-(3-benzamidophenyl)-2-methyl-4-(6-methyl-1,1-dioxo-1,2,6-thiadiazinan-2-yl)benzamide
CID 90130522
N-[4-chloro-3-(1,6-naphthyridin-2-yl)phenyl]-4-(1,1-dioxo-1,2,6-thiadiazinan-2-yl)-2-methylbenzamide
CID 118466566
2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-morpholin-4-ylbenzamide
CID 70933529
N-(4-chloro-3-isoquinolin-1-ylphenyl)-2,6-dimethylpyridine-3-carboxamide
CID 70933882

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-2-methyl-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide?
The IUPAC name of N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-2-methyl-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide (CID 90130505) is N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-2-methyl-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide.
What is the SMILES notation for N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-2-methyl-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide?
The canonical SMILES for N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-2-methyl-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide is Cc1cc(N2CCN(C)S2(=O)=O)ccc1C(=O)Nc1ccc(Cl)c(-c2nccc3ncccc23)c1.
What is the InChIKey of N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-2-methyl-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide?
The InChIKey is OXYZZZWKAPKGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN5O3S/c1-16-14-18(31-13-12-30(2)35(31,33)34)6-7-19(16)25(32)29-17-5-8-22(26)21(15-17)24-20-4-3-10-27-23(20)9-11-28-24/h3-11,14-15H,12-13H2,1-2H3,(H,29,32).
What are the key properties of N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-2-methyl-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide?
N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-2-methyl-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide has a molecular weight of 508.00 g/mol, XLogP of 4.51, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1,6-naphthyridin-5-yl)phenyl]-2-methyl-4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)benzamide is sourced from PubChem (CID 90130505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).