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

C27H25ClN4O3S — CID 90129817

IUPAC2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCCCCS3(=O)=O)cc2Cl)cc1-c1nccc2ncccc12
InChIInChI=1S/C27H25ClN4O3S/c1-18-7-8-19(16-23(18)26-22-6-5-12-29-25(22)11-13-30-26)31-27(33)21-10-9-20(17-24(21)28)32-14-3-2-4-15-36(32,34)35/h5-13,16-17H,2-4,14-15H2,1H3,(H,31,33)
InChIKeyXJFMEMRTDHJXTE-UHFFFAOYSA-N
MW521.04 g/mol
LogP5.83
Rot. Bonds4

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

2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide (PubChem CID 90129817) has the molecular formula C27H25ClN4O3S and a molecular weight of 521.04 g/mol. Its IUPAC name is 2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide
PubChem CID90129817
Molecular FormulaC27H25ClN4O3S
Molecular Weight521.04 g/mol
Exact Mass520.13
IUPAC Name2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide
SMILESCc1ccc(NC(=O)c2ccc(N3CCCCCS3(=O)=O)cc2Cl)cc1-c1nccc2ncccc12
InChIInChI=1S/C27H25ClN4O3S/c1-18-7-8-19(16-23(18)26-22-6-5-12-29-25(22)11-13-30-26)31-27(33)21-10-9-20(17-24(21)28)32-14-3-2-4-15-36(32,34)35/h5-13,16-17H,2-4,14-15H2,1H3,(H,31,33)
InChIKeyXJFMEMRTDHJXTE-UHFFFAOYSA-N
XLogP5.83
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.04
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide?
The IUPAC name of 2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide (CID 90129817) is 2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide.
What is the SMILES notation for 2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide?
The canonical SMILES for 2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide is Cc1ccc(NC(=O)c2ccc(N3CCCCCS3(=O)=O)cc2Cl)cc1-c1nccc2ncccc12.
What is the InChIKey of 2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide?
The InChIKey is XJFMEMRTDHJXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3S/c1-18-7-8-19(16-23(18)26-22-6-5-12-29-25(22)11-13-30-26)31-27(33)21-10-9-20(17-24(21)28)32-14-3-2-4-15-36(32,34)35/h5-13,16-17H,2-4,14-15H2,1H3,(H,31,33).
What are the key properties of 2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide?
2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide has a molecular weight of 521.04 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(1,1-dioxothiazepan-2-yl)-N-[4-methyl-3-(1,6-naphthyridin-5-yl)phenyl]benzamide is sourced from PubChem (CID 90129817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).