(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

C22H24ClN5O3S — CID 41005324

IUPAC(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
SMILESCCCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1cccc(OC)c1)S2
InChIInChI=1S/C22H24ClN5O3S/c1-4-6-18-25-26-22-28(18)27-19(13-9-10-17(31-3)16(23)11-13)20(32-22)21(29)24-14-7-5-8-15(12-14)30-2/h5,7-12,19-20,27H,4,6H2,1-3H3,(H,24,29)/t19-,20+/m1/s1
InChIKeyHFTSQAFLNSJHPK-UXHICEINSA-N
MW473.99 g/mol
LogP4.30
Rot. Bonds7

About (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

(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 (PubChem CID 41005324) has the molecular formula C22H24ClN5O3S and a molecular weight of 473.99 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID41005324
Molecular FormulaC22H24ClN5O3S
Molecular Weight473.99 g/mol
Exact Mass473.13
IUPAC Name(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
SMILESCCCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1cccc(OC)c1)S2
InChIInChI=1S/C22H24ClN5O3S/c1-4-6-18-25-26-22-28(18)27-19(13-9-10-17(31-3)16(23)11-13)20(32-22)21(29)24-14-7-5-8-15(12-14)30-2/h5,7-12,19-20,27H,4,6H2,1-3H3,(H,24,29)/t19-,20+/m1/s1
InChIKeyHFTSQAFLNSJHPK-UXHICEINSA-N
XLogP4.30
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.99
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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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
(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
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
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
(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,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
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
(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
(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
(6S,7S)-N-(3-methylphenyl)-6-(4-methylphenyl)-3-propyl-6,7-dihydro-5H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine-7-carboxamide
CID 40644326

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCc1nnc2n1N[C@H](c1ccc(OC)c(Cl)c1)[C@@H](C(=O)Nc1cccc(OC)c1)S2.
What is the InChIKey of (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?
The InChIKey is HFTSQAFLNSJHPK-UXHICEINSA-N. The full InChI is InChI=1S/C22H24ClN5O3S/c1-4-6-18-25-26-22-28(18)27-19(13-9-10-17(31-3)16(23)11-13)20(32-22)21(29)24-14-7-5-8-15(12-14)30-2/h5,7-12,19-20,27H,4,6H2,1-3H3,(H,24,29)/t19-,20+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 473.99 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 41005324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).