N-naphthalen-2-yl-2-[2-oxo-2-[[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanylacetamide

C28H28N4O4S3 — CID 124530116

About N-naphthalen-2-yl-2-[2-oxo-2-[[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanylacetamide

N-naphthalen-2-yl-2-[2-oxo-2-[[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanylacetamide (PubChem CID 124530116) has the molecular formula C28H28N4O4S3 and a molecular weight of 580.76 g/mol. Its IUPAC name is N-naphthalen-2-yl-2-[2-oxo-2-[[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanylacetamide.

Molecular Properties

• Compound Name: N-naphthalen-2-yl-2-[2-oxo-2-[[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanylacetamide
• PubChem CID: 124530116
• Molecular Formula: C28H28N4O4S3
• Molecular Weight: 580.76 g/mol
• Exact Mass: 580.13
• IUPAC Name: N-naphthalen-2-yl-2-[2-oxo-2-[[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanylacetamide
• SMILES: O=C(CSc1nc2ccc(NC(=O)CSCC(=O)Nc3ccc4ccccc4c3)cc2s1)NC[C@H]1CCCO1
• InChI: InChI=1S/C28H28N4O4S3/c33-25(29-14-22-6-3-11-36-22)17-38-28-32-23-10-9-21(13-24(23)39-28)31-27(35)16-37-15-26(34)30-20-8-7-18-4-1-2-5-19(18)12-20/h1-2,4-5,7-10,12-13,22H,3,6,11,14-17H2,(H,29,33)(H,30,34)(H,31,35)/t22-/m1/s1
• InChIKey: NSHVYNWQLYQVSC-JOCHJYFZSA-N
• XLogP: 5.15
• TPSA: 109.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.76
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-naphthalen-2-yl-2-[2-oxo-2-[[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanylacetamide?

The IUPAC name of N-naphthalen-2-yl-2-[2-oxo-2-[[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanylacetamide (CID 124530116) is N-naphthalen-2-yl-2-[2-oxo-2-[[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanylacetamide.

What is the SMILES notation for N-naphthalen-2-yl-2-[2-oxo-2-[[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanylacetamide?

The canonical SMILES for N-naphthalen-2-yl-2-[2-oxo-2-[[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanylacetamide is O=C(CSc1nc2ccc(NC(=O)CSCC(=O)Nc3ccc4ccccc4c3)cc2s1)NC[C@H]1CCCO1.

What is the InChIKey of N-naphthalen-2-yl-2-[2-oxo-2-[[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanylacetamide?

The InChIKey is NSHVYNWQLYQVSC-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H28N4O4S3/c33-25(29-14-22-6-3-11-36-22)17-38-28-32-23-10-9-21(13-24(23)39-28)31-27(35)16-37-15-26(34)30-20-8-7-18-4-1-2-5-19(18)12-20/h1-2,4-5,7-10,12-13,22H,3,6,11,14-17H2,(H,29,33)(H,30,34)(H,31,35)/t22-/m1/s1.

What are the key properties of N-naphthalen-2-yl-2-[2-oxo-2-[[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanylacetamide?

N-naphthalen-2-yl-2-[2-oxo-2-[[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanylacetamide has a molecular weight of 580.76 g/mol, XLogP of 5.15, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-naphthalen-2-yl-2-[2-oxo-2-[[2-[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl]sulfanyl-1,3-benzothiazol-6-yl]amino]ethyl]sulfanylacetamide is sourced from PubChem (CID 124530116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).