1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(dimethylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea

C24H29N9O3S2 — CID 118280521

About 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(dimethylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea

1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(dimethylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea (PubChem CID 118280521) has the molecular formula C24H29N9O3S2 and a molecular weight of 555.69 g/mol. Its IUPAC name is 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(dimethylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea.

Molecular Properties

• Compound Name: 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(dimethylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea
• PubChem CID: 118280521
• Molecular Formula: C24H29N9O3S2
• Molecular Weight: 555.69 g/mol
• Exact Mass: 555.18
• IUPAC Name: 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(dimethylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea
• SMILES: CCNC(=O)Nc1nc2cc(-c3cnc(NS(=O)(=O)C(C)(C)C)nc3)cc(-c3cnc(N(C)C)nc3)c2s1
• InChI: InChI=1S/C24H29N9O3S2/c1-7-25-22(34)31-23-30-18-9-14(15-10-26-20(27-11-15)32-38(35,36)24(2,3)4)8-17(19(18)37-23)16-12-28-21(29-13-16)33(5)6/h8-13H,7H2,1-6H3,(H,26,27,32)(H2,25,30,31,34)
• InChIKey: RMANYYWELGGGTH-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 154.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.69
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(dimethylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?

The IUPAC name of 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(dimethylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea (CID 118280521) is 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(dimethylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea.

What is the SMILES notation for 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(dimethylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?

The canonical SMILES for 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(dimethylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2cc(-c3cnc(NS(=O)(=O)C(C)(C)C)nc3)cc(-c3cnc(N(C)C)nc3)c2s1.

What is the InChIKey of 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(dimethylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?

The InChIKey is RMANYYWELGGGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N9O3S2/c1-7-25-22(34)31-23-30-18-9-14(15-10-26-20(27-11-15)32-38(35,36)24(2,3)4)8-17(19(18)37-23)16-12-28-21(29-13-16)33(5)6/h8-13H,7H2,1-6H3,(H,26,27,32)(H2,25,30,31,34).

What are the key properties of 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(dimethylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea?

1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(dimethylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea has a molecular weight of 555.69 g/mol, XLogP of 3.96, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[2-(tert-butylsulfonylamino)pyrimidin-5-yl]-7-[2-(dimethylamino)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]-3-ethylurea is sourced from PubChem (CID 118280521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).