N-[3-(5-amino-2-ethyl-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-methylphenyl]-3-ethyl-N'-methyl-5-[(3-methyl-1,2-oxazol-5-yl)methoxy]pyrazine-2-carboximidamide

C29H39N7O4S — CID 123921474

IUPACN-[3-(5-amino-2-ethyl-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-methylphenyl]-3-ethyl-N'-methyl-5-[(3-methyl-1,2-oxazol-5-yl)methoxy]pyrazine-2-carboximidamide
SMILESCCc1nc(OCc2cc(C)no2)cnc1/C(=N\C)Nc1ccc(C)c(C2(C)N=C(N)C(C)(C)S(=O)(=O)C2CC)c1
InChIInChI=1S/C29H39N7O4S/c1-9-22-25(32-15-24(34-22)39-16-20-13-18(4)36-40-20)26(31-8)33-19-12-11-17(3)21(14-19)29(7)23(10-2)41(37,38)28(5,6)27(30)35-29/h11-15,23H,9-10,16H2,1-8H3,(H2,30,35)(H,31,33)
InChIKeyATZANTDFUMPNOA-UHFFFAOYSA-N
MW581.74 g/mol
LogP4.27
Rot. Bonds8

About N-[3-(5-amino-2-ethyl-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-methylphenyl]-3-ethyl-N'-methyl-5-[(3-methyl-1,2-oxazol-5-yl)methoxy]pyrazine-2-carboximidamide

N-[3-(5-amino-2-ethyl-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-methylphenyl]-3-ethyl-N'-methyl-5-[(3-methyl-1,2-oxazol-5-yl)methoxy]pyrazine-2-carboximidamide (PubChem CID 123921474) has the molecular formula C29H39N7O4S and a molecular weight of 581.74 g/mol. Its IUPAC name is N-[3-(5-amino-2-ethyl-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-methylphenyl]-3-ethyl-N'-methyl-5-[(3-methyl-1,2-oxazol-5-yl)methoxy]pyrazine-2-carboximidamide.

Molecular Properties

Compound NameN-[3-(5-amino-2-ethyl-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-methylphenyl]-3-ethyl-N'-methyl-5-[(3-methyl-1,2-oxazol-5-yl)methoxy]pyrazine-2-carboximidamide
PubChem CID123921474
Molecular FormulaC29H39N7O4S
Molecular Weight581.74 g/mol
Exact Mass581.28
IUPAC NameN-[3-(5-amino-2-ethyl-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-methylphenyl]-3-ethyl-N'-methyl-5-[(3-methyl-1,2-oxazol-5-yl)methoxy]pyrazine-2-carboximidamide
SMILESCCc1nc(OCc2cc(C)no2)cnc1/C(=N\C)Nc1ccc(C)c(C2(C)N=C(N)C(C)(C)S(=O)(=O)C2CC)c1
InChIInChI=1S/C29H39N7O4S/c1-9-22-25(32-15-24(34-22)39-16-20-13-18(4)36-40-20)26(31-8)33-19-12-11-17(3)21(14-19)29(7)23(10-2)41(37,38)28(5,6)27(30)35-29/h11-15,23H,9-10,16H2,1-8H3,(H2,30,35)(H,31,33)
InChIKeyATZANTDFUMPNOA-UHFFFAOYSA-N
XLogP4.27
TPSA157.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.74
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(5-amino-2-ethyl-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-methylphenyl]-3-ethyl-N'-methyl-5-[(3-methyl-1,2-oxazol-5-yl)methoxy]pyrazine-2-carboximidamide?
The IUPAC name of N-[3-(5-amino-2-ethyl-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-methylphenyl]-3-ethyl-N'-methyl-5-[(3-methyl-1,2-oxazol-5-yl)methoxy]pyrazine-2-carboximidamide (CID 123921474) is N-[3-(5-amino-2-ethyl-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-methylphenyl]-3-ethyl-N'-methyl-5-[(3-methyl-1,2-oxazol-5-yl)methoxy]pyrazine-2-carboximidamide.
What is the SMILES notation for N-[3-(5-amino-2-ethyl-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-methylphenyl]-3-ethyl-N'-methyl-5-[(3-methyl-1,2-oxazol-5-yl)methoxy]pyrazine-2-carboximidamide?
The canonical SMILES for N-[3-(5-amino-2-ethyl-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-methylphenyl]-3-ethyl-N'-methyl-5-[(3-methyl-1,2-oxazol-5-yl)methoxy]pyrazine-2-carboximidamide is CCc1nc(OCc2cc(C)no2)cnc1/C(=N\C)Nc1ccc(C)c(C2(C)N=C(N)C(C)(C)S(=O)(=O)C2CC)c1.
What is the InChIKey of N-[3-(5-amino-2-ethyl-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-methylphenyl]-3-ethyl-N'-methyl-5-[(3-methyl-1,2-oxazol-5-yl)methoxy]pyrazine-2-carboximidamide?
The InChIKey is ATZANTDFUMPNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O4S/c1-9-22-25(32-15-24(34-22)39-16-20-13-18(4)36-40-20)26(31-8)33-19-12-11-17(3)21(14-19)29(7)23(10-2)41(37,38)28(5,6)27(30)35-29/h11-15,23H,9-10,16H2,1-8H3,(H2,30,35)(H,31,33).
What are the key properties of N-[3-(5-amino-2-ethyl-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-methylphenyl]-3-ethyl-N'-methyl-5-[(3-methyl-1,2-oxazol-5-yl)methoxy]pyrazine-2-carboximidamide?
N-[3-(5-amino-2-ethyl-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-methylphenyl]-3-ethyl-N'-methyl-5-[(3-methyl-1,2-oxazol-5-yl)methoxy]pyrazine-2-carboximidamide has a molecular weight of 581.74 g/mol, XLogP of 4.27, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(5-amino-2-ethyl-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl)-4-methylphenyl]-3-ethyl-N'-methyl-5-[(3-methyl-1,2-oxazol-5-yl)methoxy]pyrazine-2-carboximidamide is sourced from PubChem (CID 123921474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).