(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

C17H16FN5O2S — CID 40980701

IUPAC(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
SMILESCc1nnc2n1N[C@H](c1ccc(F)cc1)[C@H](C(=O)NCc1ccco1)S2
InChIInChI=1S/C17H16FN5O2S/c1-10-20-21-17-23(10)22-14(11-4-6-12(18)7-5-11)15(26-17)16(24)19-9-13-3-2-8-25-13/h2-8,14-15,22H,9H2,1H3,(H,19,24)/t14-,15-/m1/s1
InChIKeyPSAHCCLMHRBHCL-HUUCEWRRSA-N
MW373.41 g/mol
LogP2.39
Rot. Bonds4

About (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

(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 (PubChem CID 40980701) has the molecular formula C17H16FN5O2S and a molecular weight of 373.41 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40980701
Molecular FormulaC17H16FN5O2S
Molecular Weight373.41 g/mol
Exact Mass373.10
IUPAC Name(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
SMILESCc1nnc2n1N[C@H](c1ccc(F)cc1)[C@H](C(=O)NCc1ccco1)S2
InChIInChI=1S/C17H16FN5O2S/c1-10-20-21-17-23(10)22-14(11-4-6-12(18)7-5-11)15(26-17)16(24)19-9-13-3-2-8-25-13/h2-8,14-15,22H,9H2,1H3,(H,19,24)/t14-,15-/m1/s1
InChIKeyPSAHCCLMHRBHCL-HUUCEWRRSA-N
XLogP2.39
TPSA84.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (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 with MolForge

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Related Compounds

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,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)-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
(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
(6S,7S)-6-(4-fluorophenyl)-3-methyl-N-[(4-methylphenyl)methyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980697
(6S,7R)-N-(2-ethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92651355
N-(2-ethylphenyl)-6-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 21230884
(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
(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
(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,7S)-6-(4-chlorophenyl)-N-(4-fluorophenyl)-3-methyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979821
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nnc2n1N[C@H](c1ccc(F)cc1)[C@H](C(=O)NCc1ccco1)S2.
What is the InChIKey of (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?
The InChIKey is PSAHCCLMHRBHCL-HUUCEWRRSA-N. The full InChI is InChI=1S/C17H16FN5O2S/c1-10-20-21-17-23(10)22-14(11-4-6-12(18)7-5-11)15(26-17)16(24)19-9-13-3-2-8-25-13/h2-8,14-15,22H,9H2,1H3,(H,19,24)/t14-,15-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 373.41 g/mol, XLogP of 2.39, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40980701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).