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

C21H21Cl2N5O2S — CID 97263176

IUPAC(6R,7S)-N-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCCc1nnc2n1N[C@H](c1ccc(OC)cc1)[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)S2
InChIInChI=1S/C21H21Cl2N5O2S/c1-3-4-17-25-26-21-28(17)27-18(12-5-7-16(30-2)8-6-12)19(31-21)20(29)24-15-10-13(22)9-14(23)11-15/h5-11,18-19,27H,3-4H2,1-2H3,(H,24,29)/t18-,19+/m1/s1
InChIKeyGKUCMYBIVHXXSC-MOPGFXCFSA-N
MW478.41 g/mol
LogP4.94
Rot. Bonds6

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

(6R,7S)-N-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 97263176) has the molecular formula C21H21Cl2N5O2S and a molecular weight of 478.41 g/mol. Its IUPAC name is (6R,7S)-N-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6R,7S)-N-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID97263176
Molecular FormulaC21H21Cl2N5O2S
Molecular Weight478.41 g/mol
Exact Mass477.08
IUPAC Name(6R,7S)-N-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCCc1nnc2n1N[C@H](c1ccc(OC)cc1)[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)S2
InChIInChI=1S/C21H21Cl2N5O2S/c1-3-4-17-25-26-21-28(17)27-18(12-5-7-16(30-2)8-6-12)19(31-21)20(29)24-15-10-13(22)9-14(23)11-15/h5-11,18-19,27H,3-4H2,1-2H3,(H,24,29)/t18-,19+/m1/s1
InChIKeyGKUCMYBIVHXXSC-MOPGFXCFSA-N
XLogP4.94
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.41
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(6S,7R)-N-(4-chlorophenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981276
(6R,7S)-6-(4-chlorophenyl)-N-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981521
(6S,7R)-N-(3,5-dimethylphenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981256
(6S,7S)-6-(4-methoxyphenyl)-N-phenyl-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644410
(6R,7R)-N-(2-chlorophenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981247
(6S,7S)-6-(4-ethylphenyl)-N-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005377
(6R,7R)-N-(4-chlorophenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40965712
(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
(6R,7S)-N-(2-ethylphenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981241
(6S,7R)-N-(3-chlorophenyl)-6-(4-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005391
N-(2,3-dimethylphenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132129
N-(4-chlorophenyl)-6-(4-ethylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132124

Frequently Asked Questions

What is the IUPAC name of (6R,7S)-N-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6R,7S)-N-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 97263176) is (6R,7S)-N-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-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 (6R,7S)-N-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6R,7S)-N-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCCc1nnc2n1N[C@H](c1ccc(OC)cc1)[C@@H](C(=O)Nc1cc(Cl)cc(Cl)c1)S2.
What is the InChIKey of (6R,7S)-N-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is GKUCMYBIVHXXSC-MOPGFXCFSA-N. The full InChI is InChI=1S/C21H21Cl2N5O2S/c1-3-4-17-25-26-21-28(17)27-18(12-5-7-16(30-2)8-6-12)19(31-21)20(29)24-15-10-13(22)9-14(23)11-15/h5-11,18-19,27H,3-4H2,1-2H3,(H,24,29)/t18-,19+/m1/s1.
What are the key properties of (6R,7S)-N-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6R,7S)-N-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 478.41 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7S)-N-(3,5-dichlorophenyl)-6-(4-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 97263176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).