N-[3-[3-amino-2-methyl-5-(2-methylbutyl)-1,1-dioxo-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide

C30H39FN6O4S2 — CID 123716518

About N-[3-[3-amino-2-methyl-5-(2-methylbutyl)-1,1-dioxo-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide

N-[3-[3-amino-2-methyl-5-(2-methylbutyl)-1,1-dioxo-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide (PubChem CID 123716518) has the molecular formula C30H39FN6O4S2 and a molecular weight of 630.81 g/mol. Its IUPAC name is N-[3-[3-amino-2-methyl-5-(2-methylbutyl)-1,1-dioxo-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-amino-2-methyl-5-(2-methylbutyl)-1,1-dioxo-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
• PubChem CID: 123716518
• Molecular Formula: C30H39FN6O4S2
• Molecular Weight: 630.81 g/mol
• Exact Mass: 630.25
• IUPAC Name: N-[3-[3-amino-2-methyl-5-(2-methylbutyl)-1,1-dioxo-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
• SMILES: CCC(C)CC1(c2cc(NC(=O)c3ccc(OC)cn3)ccc2F)N=C(N)N(C)S(=O)(=O)C1CC(CC)Cc1cscn1
• InChI: InChI=1S/C30H39FN6O4S2/c1-6-19(3)15-30(24-14-21(8-10-25(24)31)35-28(38)26-11-9-23(41-5)16-33-26)27(43(39,40)37(4)29(32)36-30)13-20(7-2)12-22-17-42-18-34-22/h8-11,14,16-20,27H,6-7,12-13,15H2,1-5H3,(H2,32,36)(H,35,38)
• InChIKey: QQSDGWNGHCIRJH-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 139.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.81
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-2-methyl-5-(2-methylbutyl)-1,1-dioxo-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?

The IUPAC name of N-[3-[3-amino-2-methyl-5-(2-methylbutyl)-1,1-dioxo-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide (CID 123716518) is N-[3-[3-amino-2-methyl-5-(2-methylbutyl)-1,1-dioxo-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide.

What is the SMILES notation for N-[3-[3-amino-2-methyl-5-(2-methylbutyl)-1,1-dioxo-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?

The canonical SMILES for N-[3-[3-amino-2-methyl-5-(2-methylbutyl)-1,1-dioxo-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide is CCC(C)CC1(c2cc(NC(=O)c3ccc(OC)cn3)ccc2F)N=C(N)N(C)S(=O)(=O)C1CC(CC)Cc1cscn1.

What is the InChIKey of N-[3-[3-amino-2-methyl-5-(2-methylbutyl)-1,1-dioxo-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?

The InChIKey is QQSDGWNGHCIRJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN6O4S2/c1-6-19(3)15-30(24-14-21(8-10-25(24)31)35-28(38)26-11-9-23(41-5)16-33-26)27(43(39,40)37(4)29(32)36-30)13-20(7-2)12-22-17-42-18-34-22/h8-11,14,16-20,27H,6-7,12-13,15H2,1-5H3,(H2,32,36)(H,35,38).

What are the key properties of N-[3-[3-amino-2-methyl-5-(2-methylbutyl)-1,1-dioxo-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?

N-[3-[3-amino-2-methyl-5-(2-methylbutyl)-1,1-dioxo-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide has a molecular weight of 630.81 g/mol, XLogP of 5.19, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-amino-2-methyl-5-(2-methylbutyl)-1,1-dioxo-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 123716518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).