4-methyl-N-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide

C29H23N3O2S2 — CID 19712023

About 4-methyl-N-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide

4-methyl-N-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide (PubChem CID 19712023) has the molecular formula C29H23N3O2S2 and a molecular weight of 509.66 g/mol. Its IUPAC name is 4-methyl-N-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-N-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
• PubChem CID: 19712023
• Molecular Formula: C29H23N3O2S2
• Molecular Weight: 509.66 g/mol
• Exact Mass: 509.12
• IUPAC Name: 4-methyl-N-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(SCC(=O)Nc3nc(-c4ccc5ccccc5c4)cs3)cc2)cc1
• InChI: InChI=1S/C29H23N3O2S2/c1-19-6-8-21(9-7-19)28(34)30-24-12-14-25(15-13-24)35-18-27(33)32-29-31-26(17-36-29)23-11-10-20-4-2-3-5-22(20)16-23/h2-17H,18H2,1H3,(H,30,34)(H,31,32,33)
• InChIKey: VMFBCDDDWIDMHS-UHFFFAOYSA-N
• XLogP: 7.25
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.66
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide?

The IUPAC name of 4-methyl-N-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide (CID 19712023) is 4-methyl-N-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide.

What is the SMILES notation for 4-methyl-N-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide?

The canonical SMILES for 4-methyl-N-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide is Cc1ccc(C(=O)Nc2ccc(SCC(=O)Nc3nc(-c4ccc5ccccc5c4)cs3)cc2)cc1.

What is the InChIKey of 4-methyl-N-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide?

The InChIKey is VMFBCDDDWIDMHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O2S2/c1-19-6-8-21(9-7-19)28(34)30-24-12-14-25(15-13-24)35-18-27(33)32-29-31-26(17-36-29)23-11-10-20-4-2-3-5-22(20)16-23/h2-17H,18H2,1H3,(H,30,34)(H,31,32,33).

What are the key properties of 4-methyl-N-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide?

4-methyl-N-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide has a molecular weight of 509.66 g/mol, XLogP of 7.25, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-N-[4-[2-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-2-oxoethyl]sulfanylphenyl]benzamide is sourced from PubChem (CID 19712023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).