N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide

C28H29N3O2S2 — CID 18899526

About N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide

N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide (PubChem CID 18899526) has the molecular formula C28H29N3O2S2 and a molecular weight of 503.69 g/mol. Its IUPAC name is N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide.

Molecular Properties

• Compound Name: N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
• PubChem CID: 18899526
• Molecular Formula: C28H29N3O2S2
• Molecular Weight: 503.69 g/mol
• Exact Mass: 503.17
• IUPAC Name: N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide
• SMILES: CCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)c1
• InChI: InChI=1S/C28H29N3O2S2/c1-3-5-13-26(32)29-22-11-8-12-23(17-22)35-25(4-2)27(33)31-28-30-24(18-34-28)21-15-14-19-9-6-7-10-20(19)16-21/h6-12,14-18,25H,3-5,13H2,1-2H3,(H,29,32)(H,30,31,33)
• InChIKey: JOFFEMVWVUHHOL-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.69
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide (CID 18899526) is N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide.

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

The canonical SMILES for N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide is CCCCC(=O)Nc1cccc(SC(CC)C(=O)Nc2nc(-c3ccc4ccccc4c3)cs2)c1.

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

The InChIKey is JOFFEMVWVUHHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2S2/c1-3-5-13-26(32)29-22-11-8-12-23(17-22)35-25(4-2)27(33)31-28-30-24(18-34-28)21-15-14-19-9-6-7-10-20(19)16-21/h6-12,14-18,25H,3-5,13H2,1-2H3,(H,29,32)(H,30,31,33).

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

N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide has a molecular weight of 503.69 g/mol, XLogP of 7.60, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[(4-naphthalen-2-yl-1,3-thiazol-2-yl)amino]-1-oxobutan-2-yl]sulfanylphenyl]pentanamide is sourced from PubChem (CID 18899526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).