N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-[(2-hydroxyacetyl)-methylamino]phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide

C26H27F3N4O6S2 — CID 138374758

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-[(2-hydroxyacetyl)-methylamino]phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-[(2-hydroxyacetyl)-methylamino]phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide (PubChem CID 138374758) has the molecular formula C26H27F3N4O6S2 and a molecular weight of 612.65 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-[(2-hydroxyacetyl)-methylamino]phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-[(2-hydroxyacetyl)-methylamino]phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide
• PubChem CID: 138374758
• Molecular Formula: C26H27F3N4O6S2
• Molecular Weight: 612.65 g/mol
• Exact Mass: 612.13
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-[(2-hydroxyacetyl)-methylamino]phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide
• SMILES: CN(C(=O)CO)c1cccc(-c2ccc3nc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)CCC(F)(F)F)sc3c2)c1
• InChI: InChI=1S/C26H27F3N4O6S2/c1-33(22(36)14-34)18-4-2-3-15(11-18)16-5-8-19-20(12-16)40-25(32-19)23(41(38,39)10-9-26(27,28)29)24(37)30-13-21(35)31-17-6-7-17/h2-5,8,11-12,17,23,34H,6-7,9-10,13-14H2,1H3,(H,30,37)(H,31,35)
• InChIKey: RAYUILXHCMQPCW-UHFFFAOYSA-N
• XLogP: 2.72
• TPSA: 145.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.65
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-[(2-hydroxyacetyl)-methylamino]phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-[(2-hydroxyacetyl)-methylamino]phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide (CID 138374758) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-[(2-hydroxyacetyl)-methylamino]phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide.

What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-[(2-hydroxyacetyl)-methylamino]phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide?

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-[(2-hydroxyacetyl)-methylamino]phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide is CN(C(=O)CO)c1cccc(-c2ccc3nc(C(C(=O)NCC(=O)NC4CC4)S(=O)(=O)CCC(F)(F)F)sc3c2)c1.

What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-[(2-hydroxyacetyl)-methylamino]phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide?

The InChIKey is RAYUILXHCMQPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F3N4O6S2/c1-33(22(36)14-34)18-4-2-3-15(11-18)16-5-8-19-20(12-16)40-25(32-19)23(41(38,39)10-9-26(27,28)29)24(37)30-13-21(35)31-17-6-7-17/h2-5,8,11-12,17,23,34H,6-7,9-10,13-14H2,1H3,(H,30,37)(H,31,35).

What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-[(2-hydroxyacetyl)-methylamino]phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide?

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-[(2-hydroxyacetyl)-methylamino]phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide has a molecular weight of 612.65 g/mol, XLogP of 2.72, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-[(2-hydroxyacetyl)-methylamino]phenyl]-1,3-benzothiazol-2-yl]-2-(3,3,3-trifluoropropylsulfonyl)acetamide is sourced from PubChem (CID 138374758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).