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

C19H25N5O3S — CID 124763342

IUPAC(6S,7R)-6-(4-ethoxyphenyl)-3-methyl-N-[[(2R)-oxolan-2-yl]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)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C19H25N5O3S/c1-3-26-14-8-6-13(7-9-14)16-17(18(25)20-11-15-5-4-10-27-15)28-19-22-21-12(2)24(19)23-16/h6-9,15-17,23H,3-5,10-11H2,1-2H3,(H,20,25)/t15-,16+,17-/m1/s1
InChIKeyIQVCONWCCGJZIR-IXDOHACOSA-N
MW403.51 g/mol
LogP2.04
Rot. Bonds6

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

(6S,7R)-6-(4-ethoxyphenyl)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 124763342) has the molecular formula C19H25N5O3S and a molecular weight of 403.51 g/mol. Its IUPAC name is (6S,7R)-6-(4-ethoxyphenyl)-3-methyl-N-[[(2R)-oxolan-2-yl]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)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID124763342
Molecular FormulaC19H25N5O3S
Molecular Weight403.51 g/mol
Exact Mass403.17
IUPAC Name(6S,7R)-6-(4-ethoxyphenyl)-3-methyl-N-[[(2R)-oxolan-2-yl]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)NC[C@H]2CCCO2)cc1
InChIInChI=1S/C19H25N5O3S/c1-3-26-14-8-6-13(7-9-14)16-17(18(25)20-11-15-5-4-10-27-15)28-19-22-21-12(2)24(19)23-16/h6-9,15-17,23H,3-5,10-11H2,1-2H3,(H,20,25)/t15-,16+,17-/m1/s1
InChIKeyIQVCONWCCGJZIR-IXDOHACOSA-N
XLogP2.04
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.51
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6S,7R)-6-(4-ethoxyphenyl)-3-methyl-N-[[(2R)-oxolan-2-yl]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)-3-methyl-N-[[(2R)-oxolan-2-yl]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)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 124763342) is (6S,7R)-6-(4-ethoxyphenyl)-3-methyl-N-[[(2R)-oxolan-2-yl]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)-3-methyl-N-[[(2R)-oxolan-2-yl]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)-3-methyl-N-[[(2R)-oxolan-2-yl]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)NC[C@H]2CCCO2)cc1.
What is the InChIKey of (6S,7R)-6-(4-ethoxyphenyl)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is IQVCONWCCGJZIR-IXDOHACOSA-N. The full InChI is InChI=1S/C19H25N5O3S/c1-3-26-14-8-6-13(7-9-14)16-17(18(25)20-11-15-5-4-10-27-15)28-19-22-21-12(2)24(19)23-16/h6-9,15-17,23H,3-5,10-11H2,1-2H3,(H,20,25)/t15-,16+,17-/m1/s1.
What are the key properties of (6S,7R)-6-(4-ethoxyphenyl)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6S,7R)-6-(4-ethoxyphenyl)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 403.51 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-6-(4-ethoxyphenyl)-3-methyl-N-[[(2R)-oxolan-2-yl]methyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 124763342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).