2-(diethoxyphosphorylamino)-N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]-1,3-thiazol-2-yl]acetamide

C27H32N5O5PS2 — CID 170006216

About 2-(diethoxyphosphorylamino)-N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]-1,3-thiazol-2-yl]acetamide

2-(diethoxyphosphorylamino)-N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]-1,3-thiazol-2-yl]acetamide (PubChem CID 170006216) has the molecular formula C27H32N5O5PS2 and a molecular weight of 601.69 g/mol. Its IUPAC name is 2-(diethoxyphosphorylamino)-N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]-1,3-thiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: 2-(diethoxyphosphorylamino)-N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]-1,3-thiazol-2-yl]acetamide
• PubChem CID: 170006216
• Molecular Formula: C27H32N5O5PS2
• Molecular Weight: 601.69 g/mol
• Exact Mass: 601.16
• IUPAC Name: 2-(diethoxyphosphorylamino)-N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]-1,3-thiazol-2-yl]acetamide
• SMILES: CCOP(=O)(NCC(=O)Nc1nc(-c2cccc(NS(=O)c3cccc4c(N(C)C)cccc34)c2)cs1)OCC
• InChI: InChI=1S/C27H32N5O5PS2/c1-5-36-38(34,37-6-2)28-17-26(33)30-27-29-23(18-39-27)19-10-7-11-20(16-19)31-40(35)25-15-9-12-21-22(25)13-8-14-24(21)32(3)4/h7-16,18,31H,5-6,17H2,1-4H3,(H,28,34)(H,29,30,33)
• InChIKey: CCOBVNHAIHVWSZ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.69
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(diethoxyphosphorylamino)-N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]-1,3-thiazol-2-yl]acetamide?

The IUPAC name of 2-(diethoxyphosphorylamino)-N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]-1,3-thiazol-2-yl]acetamide (CID 170006216) is 2-(diethoxyphosphorylamino)-N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]-1,3-thiazol-2-yl]acetamide.

What is the SMILES notation for 2-(diethoxyphosphorylamino)-N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]-1,3-thiazol-2-yl]acetamide?

The canonical SMILES for 2-(diethoxyphosphorylamino)-N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]-1,3-thiazol-2-yl]acetamide is CCOP(=O)(NCC(=O)Nc1nc(-c2cccc(NS(=O)c3cccc4c(N(C)C)cccc34)c2)cs1)OCC.

What is the InChIKey of 2-(diethoxyphosphorylamino)-N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]-1,3-thiazol-2-yl]acetamide?

The InChIKey is CCOBVNHAIHVWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N5O5PS2/c1-5-36-38(34,37-6-2)28-17-26(33)30-27-29-23(18-39-27)19-10-7-11-20(16-19)31-40(35)25-15-9-12-21-22(25)13-8-14-24(21)32(3)4/h7-16,18,31H,5-6,17H2,1-4H3,(H,28,34)(H,29,30,33).

What are the key properties of 2-(diethoxyphosphorylamino)-N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]-1,3-thiazol-2-yl]acetamide?

2-(diethoxyphosphorylamino)-N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]-1,3-thiazol-2-yl]acetamide has a molecular weight of 601.69 g/mol, XLogP of 5.87, 13 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(diethoxyphosphorylamino)-N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfinylamino]phenyl]-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 170006216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).