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

C29H37FN6O4S2 — CID 123529519

IUPACN-[3-[3-amino-2,5-dimethyl-1,1-dioxo-6-propyl-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
SMILESCCCC1(CC(CC)Cc2cscn2)C(C)(c2cc(NC(=O)c3ccc(OC)cn3)ccc2F)N=C(N)N(C)S1(=O)=O
InChIInChI=1S/C29H37FN6O4S2/c1-6-12-29(15-19(7-2)13-21-17-41-18-33-21)28(3,35-27(31)36(4)42(29,38)39)23-14-20(8-10-24(23)30)34-26(37)25-11-9-22(40-5)16-32-25/h8-11,14,16-19H,6-7,12-13,15H2,1-5H3,(H2,31,35)(H,34,37)
InChIKeyXFYWGAVRHRHIGQ-UHFFFAOYSA-N
MW616.79 g/mol
LogP4.94
Rot. Bonds11

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

N-[3-[3-amino-2,5-dimethyl-1,1-dioxo-6-propyl-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide (PubChem CID 123529519) has the molecular formula C29H37FN6O4S2 and a molecular weight of 616.79 g/mol. Its IUPAC name is N-[3-[3-amino-2,5-dimethyl-1,1-dioxo-6-propyl-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-amino-2,5-dimethyl-1,1-dioxo-6-propyl-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
PubChem CID123529519
Molecular FormulaC29H37FN6O4S2
Molecular Weight616.79 g/mol
Exact Mass616.23
IUPAC NameN-[3-[3-amino-2,5-dimethyl-1,1-dioxo-6-propyl-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide
SMILESCCCC1(CC(CC)Cc2cscn2)C(C)(c2cc(NC(=O)c3ccc(OC)cn3)ccc2F)N=C(N)N(C)S1(=O)=O
InChIInChI=1S/C29H37FN6O4S2/c1-6-12-29(15-19(7-2)13-21-17-41-18-33-21)28(3,35-27(31)36(4)42(29,38)39)23-14-20(8-10-24(23)30)34-26(37)25-11-9-22(40-5)16-32-25/h8-11,14,16-19H,6-7,12-13,15H2,1-5H3,(H2,31,35)(H,34,37)
InChIKeyXFYWGAVRHRHIGQ-UHFFFAOYSA-N
XLogP4.94
TPSA139.87 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500616.79
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[3-[3-amino-2,5-dimethyl-1,1-dioxo-6-propyl-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[3-amino-2,5-dimethyl-1,1-dioxo-6-propyl-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
The IUPAC name of N-[3-[3-amino-2,5-dimethyl-1,1-dioxo-6-propyl-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide (CID 123529519) is N-[3-[3-amino-2,5-dimethyl-1,1-dioxo-6-propyl-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide.
What is the SMILES notation for N-[3-[3-amino-2,5-dimethyl-1,1-dioxo-6-propyl-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
The canonical SMILES for N-[3-[3-amino-2,5-dimethyl-1,1-dioxo-6-propyl-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide is CCCC1(CC(CC)Cc2cscn2)C(C)(c2cc(NC(=O)c3ccc(OC)cn3)ccc2F)N=C(N)N(C)S1(=O)=O.
What is the InChIKey of N-[3-[3-amino-2,5-dimethyl-1,1-dioxo-6-propyl-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
The InChIKey is XFYWGAVRHRHIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O4S2/c1-6-12-29(15-19(7-2)13-21-17-41-18-33-21)28(3,35-27(31)36(4)42(29,38)39)23-14-20(8-10-24(23)30)34-26(37)25-11-9-22(40-5)16-32-25/h8-11,14,16-19H,6-7,12-13,15H2,1-5H3,(H2,31,35)(H,34,37).
What are the key properties of N-[3-[3-amino-2,5-dimethyl-1,1-dioxo-6-propyl-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide?
N-[3-[3-amino-2,5-dimethyl-1,1-dioxo-6-propyl-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide has a molecular weight of 616.79 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-amino-2,5-dimethyl-1,1-dioxo-6-propyl-6-[2-(1,3-thiazol-4-ylmethyl)butyl]-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-methoxypyridine-2-carboxamide is sourced from PubChem (CID 123529519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).