N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[3-(4-methoxyphenoxy)propylsulfonyl]acetamide

C29H29FN4O6S2 — CID 137375068

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[3-(4-methoxyphenoxy)propylsulfonyl]acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[3-(4-methoxyphenoxy)propylsulfonyl]acetamide (PubChem CID 137375068) has the molecular formula C29H29FN4O6S2 and a molecular weight of 612.71 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[3-(4-methoxyphenoxy)propylsulfonyl]acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[3-(4-methoxyphenoxy)propylsulfonyl]acetamide
• PubChem CID: 137375068
• Molecular Formula: C29H29FN4O6S2
• Molecular Weight: 612.71 g/mol
• Exact Mass: 612.15
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[3-(4-methoxyphenoxy)propylsulfonyl]acetamide
• SMILES: COc1ccc(OCCCS(=O)(=O)C(C(=O)NCC(=O)NC2CC2)c2nc3ccc(-c4ccc(F)nc4)cc3s2)cc1
• InChI: InChI=1S/C29H29FN4O6S2/c1-39-21-7-9-22(10-8-21)40-13-2-14-42(37,38)27(28(36)32-17-26(35)33-20-5-6-20)29-34-23-11-3-18(15-24(23)41-29)19-4-12-25(30)31-16-19/h3-4,7-12,15-16,20,27H,2,5-6,13-14,17H2,1H3,(H,32,36)(H,33,35)
• InChIKey: CTWUSYFECJMBCS-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 136.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.71
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[3-(4-methoxyphenoxy)propylsulfonyl]acetamide?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[3-(4-methoxyphenoxy)propylsulfonyl]acetamide (CID 137375068) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[3-(4-methoxyphenoxy)propylsulfonyl]acetamide.

What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[3-(4-methoxyphenoxy)propylsulfonyl]acetamide?

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[3-(4-methoxyphenoxy)propylsulfonyl]acetamide is COc1ccc(OCCCS(=O)(=O)C(C(=O)NCC(=O)NC2CC2)c2nc3ccc(-c4ccc(F)nc4)cc3s2)cc1.

What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[3-(4-methoxyphenoxy)propylsulfonyl]acetamide?

The InChIKey is CTWUSYFECJMBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN4O6S2/c1-39-21-7-9-22(10-8-21)40-13-2-14-42(37,38)27(28(36)32-17-26(35)33-20-5-6-20)29-34-23-11-3-18(15-24(23)41-29)19-4-12-25(30)31-16-19/h3-4,7-12,15-16,20,27H,2,5-6,13-14,17H2,1H3,(H,32,36)(H,33,35).

What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[3-(4-methoxyphenoxy)propylsulfonyl]acetamide?

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[3-(4-methoxyphenoxy)propylsulfonyl]acetamide has a molecular weight of 612.71 g/mol, XLogP of 3.83, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-fluoro-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-[3-(4-methoxyphenoxy)propylsulfonyl]acetamide is sourced from PubChem (CID 137375068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).