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

C21H22ClN5O3S — CID 40981302

IUPAC(6S,7S)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(3-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1cccc(OC)c1)S2
InChIInChI=1S/C21H22ClN5O3S/c1-4-17-24-25-21-27(17)26-18(12-8-9-16(30-3)15(22)10-12)19(31-21)20(28)23-13-6-5-7-14(11-13)29-2/h5-11,18-19,26H,4H2,1-3H3,(H,23,28)/t18-,19-/m0/s1
InChIKeyFNDHGFCPKNBPEV-OALUTQOASA-N
MW459.96 g/mol
LogP3.91
Rot. Bonds6

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

(6S,7S)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(3-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (PubChem CID 40981302) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is (6S,7S)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(3-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.

Molecular Properties

Compound Name(6S,7S)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(3-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
PubChem CID40981302
Molecular FormulaC21H22ClN5O3S
Molecular Weight459.96 g/mol
Exact Mass459.11
IUPAC Name(6S,7S)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(3-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
SMILESCCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1cccc(OC)c1)S2
InChIInChI=1S/C21H22ClN5O3S/c1-4-17-24-25-21-27(17)26-18(12-8-9-16(30-3)15(22)10-12)19(31-21)20(28)23-13-6-5-7-14(11-13)29-2/h5-11,18-19,26H,4H2,1-3H3,(H,23,28)/t18-,19-/m0/s1
InChIKeyFNDHGFCPKNBPEV-OALUTQOASA-N
XLogP3.91
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

6-(3-chloro-4-methoxyphenyl)-N-(3-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132104
(6R,7S)-6-(3-chloro-4-methoxyphenyl)-N-(3-methoxyphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 41005324
6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(3-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17088408
(6S,7R)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 92670148
(6S,7S)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(4-methylphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981340
3-ethyl-N-(3-methoxyphenyl)-6-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17096236
(6S,7R)-6-(3-chloro-4-methoxyphenyl)-N-(2,5-dimethylphenyl)-3-ethyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981304
6-(3-chloro-4-methoxyphenyl)-N-(4-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17132113
N-(3-chloro-4-methylphenyl)-3-ethyl-6-(4-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 17096328
(6R,7S)-6-(3-chloro-4-methoxyphenyl)-3-methyl-N-phenyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40980755
(6R,7S)-3-ethyl-6-(4-methoxyphenyl)-N-[3-(trifluoromethyl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40981462
(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

Frequently Asked Questions

What is the IUPAC name of (6S,7S)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(3-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The IUPAC name of (6S,7S)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(3-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide (CID 40981302) is (6S,7S)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(3-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide.
What is the SMILES notation for (6S,7S)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(3-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The canonical SMILES for (6S,7S)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(3-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is CCc1nnc2n1N[C@@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1cccc(OC)c1)S2.
What is the InChIKey of (6S,7S)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(3-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
The InChIKey is FNDHGFCPKNBPEV-OALUTQOASA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c1-4-17-24-25-21-27(17)26-18(12-8-9-16(30-3)15(22)10-12)19(31-21)20(28)23-13-6-5-7-14(11-13)29-2/h5-11,18-19,26H,4H2,1-3H3,(H,23,28)/t18-,19-/m0/s1.
What are the key properties of (6S,7S)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(3-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide?
(6S,7S)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(3-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide has a molecular weight of 459.96 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,7S)-6-(3-chloro-4-methoxyphenyl)-3-ethyl-N-(3-methoxyphenyl)-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide is sourced from PubChem (CID 40981302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).