(6S,7R)-N-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C22H24FN5OS — CID 92670176

IUPAC(6S,7R)-N-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCCc1nnc2n1N[C@@H](c1ccc(F)cc1)[C@H](C(=O)Nc1ccc(C)c(C)c1)S2
InChIInChI=1S/C22H24FN5OS/c1-4-5-18-25-26-22-28(18)27-19(15-7-9-16(23)10-8-15)20(30-22)21(29)24-17-11-6-13(2)14(3)12-17/h6-12,19-20,27H,4-5H2,1-3H3,(H,24,29)/t19-,20+/m0/s1
InChIKeyDVYIZWGHIZKEKR-VQTJNVASSA-N
MW425.53 g/mol
LogP4.38
Rot. Bonds5

About (6S,7R)-N-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

(6S,7R)-N-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 92670176) has the molecular formula C22H24FN5OS and a molecular weight of 425.53 g/mol. Its IUPAC name is (6S,7R)-N-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6S,7R)-N-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID92670176
Molecular FormulaC22H24FN5OS
Molecular Weight425.53 g/mol
Exact Mass425.17
IUPAC Name(6S,7R)-N-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCCc1nnc2n1N[C@@H](c1ccc(F)cc1)[C@H](C(=O)Nc1ccc(C)c(C)c1)S2
InChIInChI=1S/C22H24FN5OS/c1-4-5-18-25-26-22-28(18)27-19(15-7-9-16(23)10-8-15)20(30-22)21(29)24-17-11-6-13(2)14(3)12-17/h6-12,19-20,27H,4-5H2,1-3H3,(H,24,29)/t19-,20+/m0/s1
InChIKeyDVYIZWGHIZKEKR-VQTJNVASSA-N
XLogP4.38
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6S,7R)-N-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-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

(6R,7R)-N-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92670172
(6S,7R)-N-(3,4-dimethylphenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644204
(6R,7S)-N-(4-fluorophenyl)-6-(4-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981685
(6R,7R)-N-(3,4-dimethylphenyl)-3-ethyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40643991
(6R,7S)-N-(4-fluorophenyl)-6-phenyl-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644245
(6R,7S)-6-(4-fluorophenyl)-N-phenyl-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644389
(6R,7S)-N-(5-chloro-2-methylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005284
6-(4-ethoxyphenyl)-N-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17101678
(6R,7S)-N-(4-ethoxyphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92670189
(6R,7S)-N-(3,4-dimethylphenyl)-3-ethyl-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40643921
N-(2,3-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 46262486
(6R,7R)-3-ethyl-N,6-bis(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644179

Frequently Asked Questions

What is the IUPAC name of (6S,7R)-N-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6S,7R)-N-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 92670176) is (6S,7R)-N-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-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)-N-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6S,7R)-N-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCCc1nnc2n1N[C@@H](c1ccc(F)cc1)[C@H](C(=O)Nc1ccc(C)c(C)c1)S2.
What is the InChIKey of (6S,7R)-N-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is DVYIZWGHIZKEKR-VQTJNVASSA-N. The full InChI is InChI=1S/C22H24FN5OS/c1-4-5-18-25-26-22-28(18)27-19(15-7-9-16(23)10-8-15)20(30-22)21(29)24-17-11-6-13(2)14(3)12-17/h6-12,19-20,27H,4-5H2,1-3H3,(H,24,29)/t19-,20+/m0/s1.
What are the key properties of (6S,7R)-N-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6S,7R)-N-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 425.53 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7R)-N-(3,4-dimethylphenyl)-6-(4-fluorophenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 92670176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).