N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1,3-diazinan-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide

C21H26FN5O5S2 — CID 138374690

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1,3-diazinan-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1,3-diazinan-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide (PubChem CID 138374690) has the molecular formula C21H26FN5O5S2 and a molecular weight of 511.60 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1,3-diazinan-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1,3-diazinan-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide
• PubChem CID: 138374690
• Molecular Formula: C21H26FN5O5S2
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.14
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1,3-diazinan-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide
• SMILES: CC(C)S(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(C3CNC(=O)NC3)cc2s1
• InChI: InChI=1S/C21H26FN5O5S2/c1-10(2)34(31,32)18(19(29)23-9-17(28)26-12-3-4-12)20-27-15-6-14(22)13(5-16(15)33-20)11-7-24-21(30)25-8-11/h5-6,10-12,18H,3-4,7-9H2,1-2H3,(H,23,29)(H,26,28)(H2,24,25,30)
• InChIKey: ZBNSESJQZORYQM-UHFFFAOYSA-N
• XLogP: 1.09
• TPSA: 146.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1,3-diazinan-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1,3-diazinan-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide (CID 138374690) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1,3-diazinan-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide.

What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1,3-diazinan-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide?

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1,3-diazinan-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide is CC(C)S(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(C3CNC(=O)NC3)cc2s1.

What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1,3-diazinan-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide?

The InChIKey is ZBNSESJQZORYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O5S2/c1-10(2)34(31,32)18(19(29)23-9-17(28)26-12-3-4-12)20-27-15-6-14(22)13(5-16(15)33-20)11-7-24-21(30)25-8-11/h5-6,10-12,18H,3-4,7-9H2,1-2H3,(H,23,29)(H,26,28)(H2,24,25,30).

What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1,3-diazinan-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide?

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1,3-diazinan-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide has a molecular weight of 511.60 g/mol, XLogP of 1.09, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-fluoro-6-(2-oxo-1,3-diazinan-5-yl)-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide is sourced from PubChem (CID 138374690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).