N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide

C22H24N4O4S2 — CID 137394737

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (PubChem CID 137394737) has the molecular formula C22H24N4O4S2 and a molecular weight of 472.59 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
• PubChem CID: 137394737
• Molecular Formula: C22H24N4O4S2
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.12
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide
• SMILES: Cc1ccc(-c2cc3sc(C(C(=O)NCC(=O)NC4CC4)S(C)(=O)=O)nc3cc2C)cn1
• InChI: InChI=1S/C22H24N4O4S2/c1-12-8-17-18(9-16(12)14-5-4-13(2)23-10-14)31-22(26-17)20(32(3,29)30)21(28)24-11-19(27)25-15-6-7-15/h4-5,8-10,15,20H,6-7,11H2,1-3H3,(H,24,28)(H,25,27)
• InChIKey: GPOSIQHNWCFKNS-UHFFFAOYSA-N
• XLogP: 2.46
• TPSA: 118.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	2.46
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-[5-methyl-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide (CID 137394737) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide.

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

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is Cc1ccc(-c2cc3sc(C(C(=O)NCC(=O)NC4CC4)S(C)(=O)=O)nc3cc2C)cn1.

What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide?

The InChIKey is GPOSIQHNWCFKNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4S2/c1-12-8-17-18(9-16(12)14-5-4-13(2)23-10-14)31-22(26-17)20(32(3,29)30)21(28)24-11-19(27)25-15-6-7-15/h4-5,8-10,15,20H,6-7,11H2,1-3H3,(H,24,28)(H,25,27).

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

N-[2-(cyclopropylamino)-2-oxoethyl]-2-[5-methyl-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide has a molecular weight of 472.59 g/mol, XLogP of 2.46, 7 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-[5-methyl-6-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]-2-methylsulfonylacetamide is sourced from PubChem (CID 137394737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).