(6R,7S)-N-(3-chloro-2-methylphenyl)-3-ethyl-6-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

C22H24ClN5OS — CID 40965692

IUPAC(6R,7S)-N-(3-chloro-2-methylphenyl)-3-ethyl-6-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCc1ccc([C@H]2Nn3c(CC)nnc3S[C@@H]2C(=O)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C22H24ClN5OS/c1-4-14-9-11-15(12-10-14)19-20(30-22-26-25-18(5-2)28(22)27-19)21(29)24-17-8-6-7-16(23)13(17)3/h6-12,19-20,27H,4-5H2,1-3H3,(H,24,29)/t19-,20+/m1/s1
InChIKeyPNTXWNUXXXUDNC-UXHICEINSA-N
MW441.99 g/mol
LogP4.76
Rot. Bonds5

About (6R,7S)-N-(3-chloro-2-methylphenyl)-3-ethyl-6-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide

(6R,7S)-N-(3-chloro-2-methylphenyl)-3-ethyl-6-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40965692) has the molecular formula C22H24ClN5OS and a molecular weight of 441.99 g/mol. Its IUPAC name is (6R,7S)-N-(3-chloro-2-methylphenyl)-3-ethyl-6-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6R,7S)-N-(3-chloro-2-methylphenyl)-3-ethyl-6-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40965692
Molecular FormulaC22H24ClN5OS
Molecular Weight441.99 g/mol
Exact Mass441.14
IUPAC Name(6R,7S)-N-(3-chloro-2-methylphenyl)-3-ethyl-6-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCc1ccc([C@H]2Nn3c(CC)nnc3S[C@@H]2C(=O)Nc2cccc(Cl)c2C)cc1
InChIInChI=1S/C22H24ClN5OS/c1-4-14-9-11-15(12-10-14)19-20(30-22-26-25-18(5-2)28(22)27-19)21(29)24-17-8-6-7-16(23)13(17)3/h6-12,19-20,27H,4-5H2,1-3H3,(H,24,29)/t19-,20+/m1/s1
InChIKeyPNTXWNUXXXUDNC-UXHICEINSA-N
XLogP4.76
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.99
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (6R,7S)-N-(3-chloro-2-methylphenyl)-3-ethyl-6-(4-ethylphenyl)-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

(6S,7R)-N-(3-chloro-2-methylphenyl)-6-(4-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005367
(6S,7R)-N-(3-chloro-2-methylphenyl)-3-ethyl-6-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981440
6-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-3-ethyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17096255
(6S,7S)-6-(4-chlorophenyl)-N-(2,3-dimethylphenyl)-3-ethyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40965950
(6S,7R)-N-(3-chloro-2-methylphenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981260
(6S,7S)-6-(4-chlorophenyl)-3-ethyl-N-(2-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644166
(6S,7R)-3-ethyl-6-(4-ethylphenyl)-N-[2-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981471
(6R,7R)-6-(4-chlorophenyl)-3-ethyl-N-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92670141
(6R,7R)-N-(3-chloro-2-methylphenyl)-3-methyl-6-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40979761
(6R,7R)-N-(2,3-dimethylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644115
(6R,7R)-N-(2-chlorophenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40965731
N-(2-chlorophenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17096322

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-N-(3-chloro-2-methylphenyl)-3-ethyl-6-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6R,7S)-N-(3-chloro-2-methylphenyl)-3-ethyl-6-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40965692) is (6R,7S)-N-(3-chloro-2-methylphenyl)-3-ethyl-6-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for (6R,7S)-N-(3-chloro-2-methylphenyl)-3-ethyl-6-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6R,7S)-N-(3-chloro-2-methylphenyl)-3-ethyl-6-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCc1ccc([C@H]2Nn3c(CC)nnc3S[C@@H]2C(=O)Nc2cccc(Cl)c2C)cc1.
What is the InChIKey of (6R,7S)-N-(3-chloro-2-methylphenyl)-3-ethyl-6-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is PNTXWNUXXXUDNC-UXHICEINSA-N. The full InChI is InChI=1S/C22H24ClN5OS/c1-4-14-9-11-15(12-10-14)19-20(30-22-26-25-18(5-2)28(22)27-19)21(29)24-17-8-6-7-16(23)13(17)3/h6-12,19-20,27H,4-5H2,1-3H3,(H,24,29)/t19-,20+/m1/s1.
What are the key properties of (6R,7S)-N-(3-chloro-2-methylphenyl)-3-ethyl-6-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6R,7S)-N-(3-chloro-2-methylphenyl)-3-ethyl-6-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 441.99 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-N-(3-chloro-2-methylphenyl)-3-ethyl-6-(4-ethylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40965692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).