(6S,7R)-6-(4-ethoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C18H25N5O2S — CID 40981156

IUPAC(6S,7R)-6-(4-ethoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)N(CC)CC)cc1
InChIInChI=1S/C18H25N5O2S/c1-5-22(6-2)17(24)16-15(13-8-10-14(11-9-13)25-7-3)21-23-12(4)19-20-18(23)26-16/h8-11,15-16,21H,5-7H2,1-4H3/t15-,16+/m0/s1
InChIKeyTWUJLCJLIUUOQZ-JKSUJKDBSA-N
MW375.50 g/mol
LogP2.61
Rot. Bonds6

About (6S,7R)-6-(4-ethoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

(6S,7R)-6-(4-ethoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40981156) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is (6S,7R)-6-(4-ethoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6S,7R)-6-(4-ethoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40981156
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name(6S,7R)-6-(4-ethoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)N(CC)CC)cc1
InChIInChI=1S/C18H25N5O2S/c1-5-22(6-2)17(24)16-15(13-8-10-14(11-9-13)25-7-3)21-23-12(4)19-20-18(23)26-16/h8-11,15-16,21H,5-7H2,1-4H3/t15-,16+/m0/s1
InChIKeyTWUJLCJLIUUOQZ-JKSUJKDBSA-N
XLogP2.61
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S,7R)-6-(4-ethoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,7R)-6-(4-ethoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6S,7R)-6-(4-ethoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40981156) is (6S,7R)-6-(4-ethoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for (6S,7R)-6-(4-ethoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6S,7R)-6-(4-ethoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCOc1ccc([C@@H]2Nn3c(C)nnc3S[C@H]2C(=O)N(CC)CC)cc1.
What is the InChIKey of (6S,7R)-6-(4-ethoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is TWUJLCJLIUUOQZ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-5-22(6-2)17(24)16-15(13-8-10-14(11-9-13)25-7-3)21-23-12(4)19-20-18(23)26-16/h8-11,15-16,21H,5-7H2,1-4H3/t15-,16+/m0/s1.
What are the key properties of (6S,7R)-6-(4-ethoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6S,7R)-6-(4-ethoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 375.50 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-6-(4-ethoxyphenyl)-N,N-diethyl-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40981156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).