2-[[[[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

C18H27N7O2S — CID 110046735

About 2-[[[[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide

2-[[[[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110046735) has the molecular formula C18H27N7O2S and a molecular weight of 405.53 g/mol. Its IUPAC name is 2-[[[[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[[[[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
• PubChem CID: 110046735
• Molecular Formula: C18H27N7O2S
• Molecular Weight: 405.53 g/mol
• Exact Mass: 405.19
• IUPAC Name: 2-[[[[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide
• SMILES: COCc1nc2n(n1)CC(N/C(=N/CC(=O)N(C)C)NCc1cccs1)CC2
• InChI: InChI=1S/C18H27N7O2S/c1-24(2)17(26)10-20-18(19-9-14-5-4-8-28-14)21-13-6-7-16-22-15(12-27-3)23-25(16)11-13/h4-5,8,13H,6-7,9-12H2,1-3H3,(H2,19,20,21)
• InChIKey: DYVFHFSZTBSYNI-UHFFFAOYSA-N
• XLogP: 0.62
• TPSA: 96.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.53
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?

The IUPAC name of 2-[[[[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide (CID 110046735) is 2-[[[[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[[[[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?

The canonical SMILES for 2-[[[[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is COCc1nc2n(n1)CC(N/C(=N/CC(=O)N(C)C)NCc1cccs1)CC2.

What is the InChIKey of 2-[[[[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?

The InChIKey is DYVFHFSZTBSYNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O2S/c1-24(2)17(26)10-20-18(19-9-14-5-4-8-28-14)21-13-6-7-16-22-15(12-27-3)23-25(16)11-13/h4-5,8,13H,6-7,9-12H2,1-3H3,(H2,19,20,21).

What are the key properties of 2-[[[[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide?

2-[[[[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 405.53 g/mol, XLogP of 0.62, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[[2-(methoxymethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl]amino]-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110046735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).