(5R,6R)-5-[2-ethyl-1-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine

C29H30F3N5O3S — CID 51352084

IUPAC(5R,6R)-5-[2-ethyl-1-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine
SMILESCCc1nc2cc([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@@H]3c3ccc(C(F)(F)F)cc3)ccc2n1Cc1ccc(OC)cc1
InChIInChI=1S/C29H30F3N5O3S/c1-5-25-34-23-16-21(12-15-24(23)37(25)17-18-6-13-22(40-4)14-7-18)28(2)26(41(38,39)36(3)27(33)35-28)19-8-10-20(11-9-19)29(30,31)32/h6-16,26H,5,17H2,1-4H3,(H2,33,35)/t26-,28-/m1/s1
InChIKeyHDYMPELBHHJTNV-IXCJQBJRSA-N
MW585.65 g/mol
LogP5.22
Rot. Bonds6

About (5R,6R)-5-[2-ethyl-1-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine

(5R,6R)-5-[2-ethyl-1-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine (PubChem CID 51352084) has the molecular formula C29H30F3N5O3S and a molecular weight of 585.65 g/mol. Its IUPAC name is (5R,6R)-5-[2-ethyl-1-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine.

Molecular Properties

Compound Name(5R,6R)-5-[2-ethyl-1-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine
PubChem CID51352084
Molecular FormulaC29H30F3N5O3S
Molecular Weight585.65 g/mol
Exact Mass585.20
IUPAC Name(5R,6R)-5-[2-ethyl-1-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine
SMILESCCc1nc2cc([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@@H]3c3ccc(C(F)(F)F)cc3)ccc2n1Cc1ccc(OC)cc1
InChIInChI=1S/C29H30F3N5O3S/c1-5-25-34-23-16-21(12-15-24(23)37(25)17-18-6-13-22(40-4)14-7-18)28(2)26(41(38,39)36(3)27(33)35-28)19-8-10-20(11-9-19)29(30,31)32/h6-16,26H,5,17H2,1-4H3,(H2,33,35)/t26-,28-/m1/s1
InChIKeyHDYMPELBHHJTNV-IXCJQBJRSA-N
XLogP5.22
TPSA102.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.65
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (5R,6R)-5-[2-ethyl-1-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R,6R)-5-[2-ethyl-1-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine?
The IUPAC name of (5R,6R)-5-[2-ethyl-1-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine (CID 51352084) is (5R,6R)-5-[2-ethyl-1-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine.
What is the SMILES notation for (5R,6R)-5-[2-ethyl-1-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine?
The canonical SMILES for (5R,6R)-5-[2-ethyl-1-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine is CCc1nc2cc([C@@]3(C)N=C(N)N(C)S(=O)(=O)[C@@H]3c3ccc(C(F)(F)F)cc3)ccc2n1Cc1ccc(OC)cc1.
What is the InChIKey of (5R,6R)-5-[2-ethyl-1-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine?
The InChIKey is HDYMPELBHHJTNV-IXCJQBJRSA-N. The full InChI is InChI=1S/C29H30F3N5O3S/c1-5-25-34-23-16-21(12-15-24(23)37(25)17-18-6-13-22(40-4)14-7-18)28(2)26(41(38,39)36(3)27(33)35-28)19-8-10-20(11-9-19)29(30,31)32/h6-16,26H,5,17H2,1-4H3,(H2,33,35)/t26-,28-/m1/s1.
What are the key properties of (5R,6R)-5-[2-ethyl-1-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine?
(5R,6R)-5-[2-ethyl-1-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine has a molecular weight of 585.65 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6R)-5-[2-ethyl-1-[(4-methoxyphenyl)methyl]benzimidazol-5-yl]-2,5-dimethyl-1,1-dioxo-6-[4-(trifluoromethyl)phenyl]-6H-1,2,4-thiadiazin-3-amine is sourced from PubChem (CID 51352084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).