2-[carbamoyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide

C23H25N5O2S — CID 170294108

About 2-[carbamoyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide

2-[carbamoyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide (PubChem CID 170294108) has the molecular formula C23H25N5O2S and a molecular weight of 435.55 g/mol. Its IUPAC name is 2-[carbamoyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-[carbamoyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide
• PubChem CID: 170294108
• Molecular Formula: C23H25N5O2S
• Molecular Weight: 435.55 g/mol
• Exact Mass: 435.17
• IUPAC Name: 2-[carbamoyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide
• SMILES: Cc1ccc2sc(C3CC4(CC(NC(=O)c5ccnc(N(C)C(N)=O)c5)C4)C3)nc2c1
• InChI: InChI=1S/C23H25N5O2S/c1-13-3-4-18-17(7-13)27-21(31-18)15-9-23(10-15)11-16(12-23)26-20(29)14-5-6-25-19(8-14)28(2)22(24)30/h3-8,15-16H,9-12H2,1-2H3,(H2,24,30)(H,26,29)
• InChIKey: LPSXYZHDACQURU-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 101.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.55
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[carbamoyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide?

The IUPAC name of 2-[carbamoyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide (CID 170294108) is 2-[carbamoyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for 2-[carbamoyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide?

The canonical SMILES for 2-[carbamoyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide is Cc1ccc2sc(C3CC4(CC(NC(=O)c5ccnc(N(C)C(N)=O)c5)C4)C3)nc2c1.

What is the InChIKey of 2-[carbamoyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide?

The InChIKey is LPSXYZHDACQURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O2S/c1-13-3-4-18-17(7-13)27-21(31-18)15-9-23(10-15)11-16(12-23)26-20(29)14-5-6-25-19(8-14)28(2)22(24)30/h3-8,15-16H,9-12H2,1-2H3,(H2,24,30)(H,26,29).

What are the key properties of 2-[carbamoyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide?

2-[carbamoyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide has a molecular weight of 435.55 g/mol, XLogP of 3.97, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carbamoyl(methyl)amino]-N-[6-(5-methyl-1,3-benzothiazol-2-yl)spiro[3.3]heptan-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 170294108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).