N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[[6-[(2-methoxyacetyl)amino]-3,4-dihydropyridin-4-yl]methylamino]-1,3-thiazole-5-carboxamide

C20H19F2N5O5S — CID 143290161

About N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[[6-[(2-methoxyacetyl)amino]-3,4-dihydropyridin-4-yl]methylamino]-1,3-thiazole-5-carboxamide

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[[6-[(2-methoxyacetyl)amino]-3,4-dihydropyridin-4-yl]methylamino]-1,3-thiazole-5-carboxamide (PubChem CID 143290161) has the molecular formula C20H19F2N5O5S and a molecular weight of 479.47 g/mol. Its IUPAC name is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[[6-[(2-methoxyacetyl)amino]-3,4-dihydropyridin-4-yl]methylamino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[[6-[(2-methoxyacetyl)amino]-3,4-dihydropyridin-4-yl]methylamino]-1,3-thiazole-5-carboxamide
• PubChem CID: 143290161
• Molecular Formula: C20H19F2N5O5S
• Molecular Weight: 479.47 g/mol
• Exact Mass: 479.11
• IUPAC Name: N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[[6-[(2-methoxyacetyl)amino]-3,4-dihydropyridin-4-yl]methylamino]-1,3-thiazole-5-carboxamide
• SMILES: COCC(=O)NC1=CC(CNc2ncsc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC=N1
• InChI: InChI=1S/C20H19F2N5O5S/c1-30-9-16(28)27-15-6-11(4-5-23-15)8-24-18-17(33-10-25-18)19(29)26-12-2-3-13-14(7-12)32-20(21,22)31-13/h2-3,5-7,10-11,24H,4,8-9H2,1H3,(H,26,29)(H,27,28)
• InChIKey: WYSSPXJVTKMSFG-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 123.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.47
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[[6-[(2-methoxyacetyl)amino]-3,4-dihydropyridin-4-yl]methylamino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[[6-[(2-methoxyacetyl)amino]-3,4-dihydropyridin-4-yl]methylamino]-1,3-thiazole-5-carboxamide (CID 143290161) is N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[[6-[(2-methoxyacetyl)amino]-3,4-dihydropyridin-4-yl]methylamino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[[6-[(2-methoxyacetyl)amino]-3,4-dihydropyridin-4-yl]methylamino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[[6-[(2-methoxyacetyl)amino]-3,4-dihydropyridin-4-yl]methylamino]-1,3-thiazole-5-carboxamide is COCC(=O)NC1=CC(CNc2ncsc2C(=O)Nc2ccc3c(c2)OC(F)(F)O3)CC=N1.

What is the InChIKey of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[[6-[(2-methoxyacetyl)amino]-3,4-dihydropyridin-4-yl]methylamino]-1,3-thiazole-5-carboxamide?

The InChIKey is WYSSPXJVTKMSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F2N5O5S/c1-30-9-16(28)27-15-6-11(4-5-23-15)8-24-18-17(33-10-25-18)19(29)26-12-2-3-13-14(7-12)32-20(21,22)31-13/h2-3,5-7,10-11,24H,4,8-9H2,1H3,(H,26,29)(H,27,28).

What are the key properties of N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[[6-[(2-methoxyacetyl)amino]-3,4-dihydropyridin-4-yl]methylamino]-1,3-thiazole-5-carboxamide?

N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[[6-[(2-methoxyacetyl)amino]-3,4-dihydropyridin-4-yl]methylamino]-1,3-thiazole-5-carboxamide has a molecular weight of 479.47 g/mol, XLogP of 2.82, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-[[6-[(2-methoxyacetyl)amino]-3,4-dihydropyridin-4-yl]methylamino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 143290161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).