(6R,7R)-N-(furan-2-ylmethyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C17H17N5O2S — CID 40979044

IUPAC(6R,7R)-N-(furan-2-ylmethyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCc1nnc2n1N[C@H](c1ccccc1)[C@H](C(=O)NCc1ccco1)S2
InChIInChI=1S/C17H17N5O2S/c1-11-19-20-17-22(11)21-14(12-6-3-2-4-7-12)15(25-17)16(23)18-10-13-8-5-9-24-13/h2-9,14-15,21H,10H2,1H3,(H,18,23)/t14-,15-/m1/s1
InChIKeyZBYDWVZZGTUGKG-HUUCEWRRSA-N
MW355.42 g/mol
LogP2.26
Rot. Bonds4

About (6R,7R)-N-(furan-2-ylmethyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

(6R,7R)-N-(furan-2-ylmethyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40979044) has the molecular formula C17H17N5O2S and a molecular weight of 355.42 g/mol. Its IUPAC name is (6R,7R)-N-(furan-2-ylmethyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6R,7R)-N-(furan-2-ylmethyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40979044
Molecular FormulaC17H17N5O2S
Molecular Weight355.42 g/mol
Exact Mass355.11
IUPAC Name(6R,7R)-N-(furan-2-ylmethyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCc1nnc2n1N[C@H](c1ccccc1)[C@H](C(=O)NCc1ccco1)S2
InChIInChI=1S/C17H17N5O2S/c1-11-19-20-17-22(11)21-14(12-6-3-2-4-7-12)15(25-17)16(23)18-10-13-8-5-9-24-13/h2-9,14-15,21H,10H2,1H3,(H,18,23)/t14-,15-/m1/s1
InChIKeyZBYDWVZZGTUGKG-HUUCEWRRSA-N
XLogP2.26
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.42
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(6S,7R)-N-(furan-2-ylmethyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979046
(6R,7S)-N-(furan-2-ylmethyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980942
(6R,7R)-6-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980701
6-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088244
(6R,7R)-3-methyl-N-[(4-methylphenyl)methyl]-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92651321
(6R,7R)-6-(4-ethoxyphenyl)-N-(furan-2-ylmethyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980689
3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxylic acid
CID 4771080
(6R,7S)-3-methyl-6-(4-methylphenyl)-N-[(4-methylphenyl)methyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980962
(6S,7S)-6-(3-chloro-4-methoxyphenyl)-N-(furan-2-ylmethyl)-3-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980919
N-benzyl-6-(4-ethoxyphenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088362
(6R,7S)-N-(4-fluorophenyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40978994
(6S,7S)-3-methyl-6-phenyl-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979028

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-N-(furan-2-ylmethyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6R,7R)-N-(furan-2-ylmethyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40979044) is (6R,7R)-N-(furan-2-ylmethyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for (6R,7R)-N-(furan-2-ylmethyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6R,7R)-N-(furan-2-ylmethyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is Cc1nnc2n1N[C@H](c1ccccc1)[C@H](C(=O)NCc1ccco1)S2.
What is the InChIKey of (6R,7R)-N-(furan-2-ylmethyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is ZBYDWVZZGTUGKG-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H17N5O2S/c1-11-19-20-17-22(11)21-14(12-6-3-2-4-7-12)15(25-17)16(23)18-10-13-8-5-9-24-13/h2-9,14-15,21H,10H2,1H3,(H,18,23)/t14-,15-/m1/s1.
What are the key properties of (6R,7R)-N-(furan-2-ylmethyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6R,7R)-N-(furan-2-ylmethyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 355.42 g/mol, XLogP of 2.26, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-N-(furan-2-ylmethyl)-3-methyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40979044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).