3-[4-[2-[2-(1,2-benzothiazol-3-yl)-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]cyclohexyl]-1,1-dimethylurea

C23H33N5OS — CID 154663132

About 3-[4-[2-[2-(1,2-benzothiazol-3-yl)-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]cyclohexyl]-1,1-dimethylurea

3-[4-[2-[2-(1,2-benzothiazol-3-yl)-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]cyclohexyl]-1,1-dimethylurea (PubChem CID 154663132) has the molecular formula C23H33N5OS and a molecular weight of 427.62 g/mol. Its IUPAC name is 3-[4-[2-[2-(1,2-benzothiazol-3-yl)-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]cyclohexyl]-1,1-dimethylurea.

Molecular Properties

• Compound Name: 3-[4-[2-[2-(1,2-benzothiazol-3-yl)-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]cyclohexyl]-1,1-dimethylurea
• PubChem CID: 154663132
• Molecular Formula: C23H33N5OS
• Molecular Weight: 427.62 g/mol
• Exact Mass: 427.24
• IUPAC Name: 3-[4-[2-[2-(1,2-benzothiazol-3-yl)-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]cyclohexyl]-1,1-dimethylurea
• SMILES: CN(C)C(=O)NC1CCC(CCN2CC3(C2)CN(c2nsc4ccccc24)C3)CC1
• InChI: InChI=1S/C23H33N5OS/c1-26(2)22(29)24-18-9-7-17(8-10-18)11-12-27-13-23(14-27)15-28(16-23)21-19-5-3-4-6-20(19)30-25-21/h3-6,17-18H,7-16H2,1-2H3,(H,24,29)
• InChIKey: GYSIITIUBCDWFG-UHFFFAOYSA-N
• XLogP: 3.64
• TPSA: 51.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.62
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-[2-(1,2-benzothiazol-3-yl)-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]cyclohexyl]-1,1-dimethylurea?

The IUPAC name of 3-[4-[2-[2-(1,2-benzothiazol-3-yl)-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]cyclohexyl]-1,1-dimethylurea (CID 154663132) is 3-[4-[2-[2-(1,2-benzothiazol-3-yl)-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]cyclohexyl]-1,1-dimethylurea.

What is the SMILES notation for 3-[4-[2-[2-(1,2-benzothiazol-3-yl)-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]cyclohexyl]-1,1-dimethylurea?

The canonical SMILES for 3-[4-[2-[2-(1,2-benzothiazol-3-yl)-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]cyclohexyl]-1,1-dimethylurea is CN(C)C(=O)NC1CCC(CCN2CC3(C2)CN(c2nsc4ccccc24)C3)CC1.

What is the InChIKey of 3-[4-[2-[2-(1,2-benzothiazol-3-yl)-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]cyclohexyl]-1,1-dimethylurea?

The InChIKey is GYSIITIUBCDWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5OS/c1-26(2)22(29)24-18-9-7-17(8-10-18)11-12-27-13-23(14-27)15-28(16-23)21-19-5-3-4-6-20(19)30-25-21/h3-6,17-18H,7-16H2,1-2H3,(H,24,29).

What are the key properties of 3-[4-[2-[2-(1,2-benzothiazol-3-yl)-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]cyclohexyl]-1,1-dimethylurea?

3-[4-[2-[2-(1,2-benzothiazol-3-yl)-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]cyclohexyl]-1,1-dimethylurea has a molecular weight of 427.62 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[2-[2-(1,2-benzothiazol-3-yl)-2,6-diazaspiro[3.3]heptan-6-yl]ethyl]cyclohexyl]-1,1-dimethylurea is sourced from PubChem (CID 154663132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).