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

C25H27FN4O4S2 — CID 137375057

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

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-cyclopropyl-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide (PubChem CID 137375057) has the molecular formula C25H27FN4O4S2 and a molecular weight of 530.65 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-cyclopropyl-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-cyclopropyl-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide
• PubChem CID: 137375057
• Molecular Formula: C25H27FN4O4S2
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.15
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-cyclopropyl-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide
• SMILES: CC(C)S(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(C4CC4)nc3)cc2s1
• InChI: InChI=1S/C25H27FN4O4S2/c1-13(2)36(33,34)23(24(32)28-12-22(31)29-16-6-7-16)25-30-20-10-18(26)17(9-21(20)35-25)15-5-8-19(27-11-15)14-3-4-14/h5,8-11,13-14,16,23H,3-4,6-7,12H2,1-2H3,(H,28,32)(H,29,31)
• InChIKey: KUGRLLYGUUEMME-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 118.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-cyclopropyl-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide (CID 137375057) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-cyclopropyl-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide.

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

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-cyclopropyl-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide is CC(C)S(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(F)c(-c3ccc(C4CC4)nc3)cc2s1.

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

The InChIKey is KUGRLLYGUUEMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN4O4S2/c1-13(2)36(33,34)23(24(32)28-12-22(31)29-16-6-7-16)25-30-20-10-18(26)17(9-21(20)35-25)15-5-8-19(27-11-15)14-3-4-14/h5,8-11,13-14,16,23H,3-4,6-7,12H2,1-2H3,(H,28,32)(H,29,31).

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

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-cyclopropyl-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide has a molecular weight of 530.65 g/mol, XLogP of 3.63, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-(6-cyclopropyl-3-pyridinyl)-5-fluoro-1,3-benzothiazol-2-yl]-2-propan-2-ylsulfonylacetamide is sourced from PubChem (CID 137375057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).