N-[[6-[2-(1,3-thiazol-2-yl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

C21H25N5O2S — CID 118621395

About N-[[6-[2-(1,3-thiazol-2-yl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide

N-[[6-[2-(1,3-thiazol-2-yl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (PubChem CID 118621395) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is N-[[6-[2-(1,3-thiazol-2-yl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[[6-[2-(1,3-thiazol-2-yl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
• PubChem CID: 118621395
• Molecular Formula: C21H25N5O2S
• Molecular Weight: 411.53 g/mol
• Exact Mass: 411.17
• IUPAC Name: N-[[6-[2-(1,3-thiazol-2-yl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide
• SMILES: O=C(Cc1nccs1)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1
• InChI: InChI=1S/C21H25N5O2S/c27-19(9-18-23-5-8-29-18)25-6-2-21(3-7-25)10-17(21)12-24-20(28)26-13-15-1-4-22-11-16(15)14-26/h1,4-5,8,11,17H,2-3,6-7,9-10,12-14H2,(H,24,28)
• InChIKey: GDQQNXIKHYCMKZ-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 78.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.53
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[[6-[2-(1,3-thiazol-2-yl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?

The IUPAC name of N-[[6-[2-(1,3-thiazol-2-yl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide (CID 118621395) is N-[[6-[2-(1,3-thiazol-2-yl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide.

What is the SMILES notation for N-[[6-[2-(1,3-thiazol-2-yl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?

The canonical SMILES for N-[[6-[2-(1,3-thiazol-2-yl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is O=C(Cc1nccs1)N1CCC2(CC1)CC2CNC(=O)N1Cc2ccncc2C1.

What is the InChIKey of N-[[6-[2-(1,3-thiazol-2-yl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?

The InChIKey is GDQQNXIKHYCMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c27-19(9-18-23-5-8-29-18)25-6-2-21(3-7-25)10-17(21)12-24-20(28)26-13-15-1-4-22-11-16(15)14-26/h1,4-5,8,11,17H,2-3,6-7,9-10,12-14H2,(H,24,28).

What are the key properties of N-[[6-[2-(1,3-thiazol-2-yl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide?

N-[[6-[2-(1,3-thiazol-2-yl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide has a molecular weight of 411.53 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-[2-(1,3-thiazol-2-yl)acetyl]-6-azaspiro[2.5]octan-2-yl]methyl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide is sourced from PubChem (CID 118621395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).