N-[2-[2-amino-4-(butan-2-yloxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide

C20H25F2N5O3S2 — CID 123419687

About N-[2-[2-amino-4-(butan-2-yloxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide

N-[2-[2-amino-4-(butan-2-yloxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide (PubChem CID 123419687) has the molecular formula C20H25F2N5O3S2 and a molecular weight of 485.58 g/mol. Its IUPAC name is N-[2-[2-amino-4-(butan-2-yloxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[2-amino-4-(butan-2-yloxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
• PubChem CID: 123419687
• Molecular Formula: C20H25F2N5O3S2
• Molecular Weight: 485.58 g/mol
• Exact Mass: 485.14
• IUPAC Name: N-[2-[2-amino-4-(butan-2-yloxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide
• SMILES: CCC(C)OCC1(c2nc(NC(=O)c3ncc(OC(F)F)cc3C)cs2)CCSC(N)=N1
• InChI: InChI=1S/C20H25F2N5O3S2/c1-4-12(3)29-10-20(5-6-31-19(23)27-20)17-26-14(9-32-17)25-16(28)15-11(2)7-13(8-24-15)30-18(21)22/h7-9,12,18H,4-6,10H2,1-3H3,(H2,23,27)(H,25,28)
• InChIKey: FVCOXXFGYNBVTQ-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 111.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.58
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-amino-4-(butan-2-yloxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide?

The IUPAC name of N-[2-[2-amino-4-(butan-2-yloxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide (CID 123419687) is N-[2-[2-amino-4-(butan-2-yloxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide.

What is the SMILES notation for N-[2-[2-amino-4-(butan-2-yloxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide?

The canonical SMILES for N-[2-[2-amino-4-(butan-2-yloxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide is CCC(C)OCC1(c2nc(NC(=O)c3ncc(OC(F)F)cc3C)cs2)CCSC(N)=N1.

What is the InChIKey of N-[2-[2-amino-4-(butan-2-yloxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide?

The InChIKey is FVCOXXFGYNBVTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O3S2/c1-4-12(3)29-10-20(5-6-31-19(23)27-20)17-26-14(9-32-17)25-16(28)15-11(2)7-13(8-24-15)30-18(21)22/h7-9,12,18H,4-6,10H2,1-3H3,(H2,23,27)(H,25,28).

What are the key properties of N-[2-[2-amino-4-(butan-2-yloxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide?

N-[2-[2-amino-4-(butan-2-yloxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 4.16, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-amino-4-(butan-2-yloxymethyl)-5,6-dihydro-1,3-thiazin-4-yl]-1,3-thiazol-4-yl]-5-(difluoromethoxy)-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 123419687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).