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

C23H26N4O5S2 — CID 122681686

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

N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide (PubChem CID 122681686) has the molecular formula C23H26N4O5S2 and a molecular weight of 502.62 g/mol. Its IUPAC name is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
• PubChem CID: 122681686
• Molecular Formula: C23H26N4O5S2
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.13
• IUPAC Name: N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide
• SMILES: COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3ccc(C)nc3)ccc2s1
• InChI: InChI=1S/C23H26N4O5S2/c1-14-3-4-16(12-24-14)15-5-8-19-18(11-15)27-23(33-19)21(34(30,31)10-9-32-2)22(29)25-13-20(28)26-17-6-7-17/h3-5,8,11-12,17,21H,6-7,9-10,13H2,1-2H3,(H,25,29)(H,26,28)
• InChIKey: UFHTWCIPZGDFOT-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 127.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	2.16
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-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide?

The IUPAC name of N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide (CID 122681686) is N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide.

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

The canonical SMILES for N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide is COCCS(=O)(=O)C(C(=O)NCC(=O)NC1CC1)c1nc2cc(-c3ccc(C)nc3)ccc2s1.

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

The InChIKey is UFHTWCIPZGDFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S2/c1-14-3-4-16(12-24-14)15-5-8-19-18(11-15)27-23(33-19)21(34(30,31)10-9-32-2)22(29)25-13-20(28)26-17-6-7-17/h3-5,8,11-12,17,21H,6-7,9-10,13H2,1-2H3,(H,25,29)(H,26,28).

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

N-[2-(cyclopropylamino)-2-oxoethyl]-2-(2-methoxyethylsulfonyl)-2-[5-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 502.62 g/mol, XLogP of 2.16, 10 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-(6-methyl-3-pyridinyl)-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 122681686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).