N-[2-[di(propan-2-yl)amino]ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide

C20H26N6OS — CID 117091922

About N-[2-[di(propan-2-yl)amino]ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide

N-[2-[di(propan-2-yl)amino]ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide (PubChem CID 117091922) has the molecular formula C20H26N6OS and a molecular weight of 398.54 g/mol. Its IUPAC name is N-[2-[di(propan-2-yl)amino]ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide.

Molecular Properties

• Compound Name: N-[2-[di(propan-2-yl)amino]ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
• PubChem CID: 117091922
• Molecular Formula: C20H26N6OS
• Molecular Weight: 398.54 g/mol
• Exact Mass: 398.19
• IUPAC Name: N-[2-[di(propan-2-yl)amino]ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide
• SMILES: CC(C)N(CCNC(=O)c1ccc2nc(Nc3ncccn3)sc2c1)C(C)C
• InChI: InChI=1S/C20H26N6OS/c1-13(2)26(14(3)4)11-10-21-18(27)15-6-7-16-17(12-15)28-20(24-16)25-19-22-8-5-9-23-19/h5-9,12-14H,10-11H2,1-4H3,(H,21,27)(H,22,23,24,25)
• InChIKey: AGXXSXWEFVRBGK-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.54
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide?

The IUPAC name of N-[2-[di(propan-2-yl)amino]ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide (CID 117091922) is N-[2-[di(propan-2-yl)amino]ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide.

What is the SMILES notation for N-[2-[di(propan-2-yl)amino]ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide?

The canonical SMILES for N-[2-[di(propan-2-yl)amino]ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide is CC(C)N(CCNC(=O)c1ccc2nc(Nc3ncccn3)sc2c1)C(C)C.

What is the InChIKey of N-[2-[di(propan-2-yl)amino]ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide?

The InChIKey is AGXXSXWEFVRBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6OS/c1-13(2)26(14(3)4)11-10-21-18(27)15-6-7-16-17(12-15)28-20(24-16)25-19-22-8-5-9-23-19/h5-9,12-14H,10-11H2,1-4H3,(H,21,27)(H,22,23,24,25).

What are the key properties of N-[2-[di(propan-2-yl)amino]ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide?

N-[2-[di(propan-2-yl)amino]ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide has a molecular weight of 398.54 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[di(propan-2-yl)amino]ethyl]-2-(pyrimidin-2-ylamino)-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 117091922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).