N-(6-cyano-1,3-benzothiazol-2-yl)-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]acetamide

C17H18N6OS2 — CID 139641643

About N-(6-cyano-1,3-benzothiazol-2-yl)-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]acetamide

N-(6-cyano-1,3-benzothiazol-2-yl)-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]acetamide (PubChem CID 139641643) has the molecular formula C17H18N6OS2 and a molecular weight of 386.51 g/mol. Its IUPAC name is N-(6-cyano-1,3-benzothiazol-2-yl)-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]acetamide.

Molecular Properties

• Compound Name: N-(6-cyano-1,3-benzothiazol-2-yl)-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]acetamide
• PubChem CID: 139641643
• Molecular Formula: C17H18N6OS2
• Molecular Weight: 386.51 g/mol
• Exact Mass: 386.10
• IUPAC Name: N-(6-cyano-1,3-benzothiazol-2-yl)-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]acetamide
• SMILES: CN(C)CCNc1nc(CC(=O)Nc2nc3ccc(C#N)cc3s2)cs1
• InChI: InChI=1S/C17H18N6OS2/c1-23(2)6-5-19-16-20-12(10-25-16)8-15(24)22-17-21-13-4-3-11(9-18)7-14(13)26-17/h3-4,7,10H,5-6,8H2,1-2H3,(H,19,20)(H,21,22,24)
• InChIKey: ZHPXXKIJKQPEOB-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 93.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	386.51
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(6-cyano-1,3-benzothiazol-2-yl)-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]acetamide?

The IUPAC name of N-(6-cyano-1,3-benzothiazol-2-yl)-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]acetamide (CID 139641643) is N-(6-cyano-1,3-benzothiazol-2-yl)-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]acetamide.

What is the SMILES notation for N-(6-cyano-1,3-benzothiazol-2-yl)-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]acetamide?

The canonical SMILES for N-(6-cyano-1,3-benzothiazol-2-yl)-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]acetamide is CN(C)CCNc1nc(CC(=O)Nc2nc3ccc(C#N)cc3s2)cs1.

What is the InChIKey of N-(6-cyano-1,3-benzothiazol-2-yl)-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]acetamide?

The InChIKey is ZHPXXKIJKQPEOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N6OS2/c1-23(2)6-5-19-16-20-12(10-25-16)8-15(24)22-17-21-13-4-3-11(9-18)7-14(13)26-17/h3-4,7,10H,5-6,8H2,1-2H3,(H,19,20)(H,21,22,24).

What are the key properties of N-(6-cyano-1,3-benzothiazol-2-yl)-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]acetamide?

N-(6-cyano-1,3-benzothiazol-2-yl)-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]acetamide has a molecular weight of 386.51 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-cyano-1,3-benzothiazol-2-yl)-2-[2-[2-(dimethylamino)ethylamino]-1,3-thiazol-4-yl]acetamide is sourced from PubChem (CID 139641643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).