N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(3-methoxyphenyl)-1,3-benzothiazol-2-yl]acetamide

C24H27N3O6S2 — CID 122681670

About N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(3-methoxyphenyl)-1,3-benzothiazol-2-yl]acetamide

N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(3-methoxyphenyl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 122681670) has the molecular formula C24H27N3O6S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(3-methoxyphenyl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(3-methoxyphenyl)-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 122681670
• Molecular Formula: C24H27N3O6S2
• Molecular Weight: 517.63 g/mol
• Exact Mass: 517.13
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(3-methoxyphenyl)-1,3-benzothiazol-2-yl]acetamide
• SMILES: COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3cccc(OC)c3)ccc2s1
• InChI: InChI=1S/C24H27N3O6S2/c1-32-10-11-35(30,31)22(23(29)25-14-21(28)26-17-7-8-17)24-27-19-13-16(6-9-20(19)34-24)15-4-3-5-18(12-15)33-2/h3-6,9,12-13,17,22H,7-8,10-11,14H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: PQLWDTWHMTZJMO-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 123.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.63
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(3-methoxyphenyl)-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(3-methoxyphenyl)-1,3-benzothiazol-2-yl]acetamide (CID 122681670) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(3-methoxyphenyl)-1,3-benzothiazol-2-yl]acetamide.

What is the SMILES notation for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(3-methoxyphenyl)-1,3-benzothiazol-2-yl]acetamide?

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(3-methoxyphenyl)-1,3-benzothiazol-2-yl]acetamide is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3cccc(OC)c3)ccc2s1.

What is the InChIKey of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(3-methoxyphenyl)-1,3-benzothiazol-2-yl]acetamide?

The InChIKey is PQLWDTWHMTZJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S2/c1-32-10-11-35(30,31)22(23(29)25-14-21(28)26-17-7-8-17)24-27-19-13-16(6-9-20(19)34-24)15-4-3-5-18(12-15)33-2/h3-6,9,12-13,17,22H,7-8,10-11,14H2,1-2H3,(H,25,29)(H,26,28).

What are the key properties of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(3-methoxyphenyl)-1,3-benzothiazol-2-yl]acetamide?

N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(3-methoxyphenyl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 517.63 g/mol, XLogP of 2.47, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(3-methoxyphenyl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 122681670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).