(3aR,6aS)-3-benzyl-N,N-diethyl-6a-(4-methoxyphenyl)-4,4-dioxo-3aH-[1,2]thiazolo[4,5-d]triazol-6-amine

C21H25N5O3S — CID 11091235

IUPAC(3aR,6aS)-3-benzyl-N,N-diethyl-6a-(4-methoxyphenyl)-4,4-dioxo-3aH-[1,2]thiazolo[4,5-d]triazol-6-amine
SMILESCCN(CC)C1=NS(=O)(=O)[C@H]2N(Cc3ccccc3)N=N[C@@]12c1ccc(OC)cc1
InChIInChI=1S/C21H25N5O3S/c1-4-25(5-2)19-21(17-11-13-18(29-3)14-12-17)20(30(27,28)22-19)26(24-23-21)15-16-9-7-6-8-10-16/h6-14,20H,4-5,15H2,1-3H3/t20-,21+/m1/s1
InChIKeyKALIZXGZDBRZMG-RTWAWAEBSA-N
MW427.53 g/mol
LogP3.18
Rot. Bonds6

About (3aR,6aS)-3-benzyl-N,N-diethyl-6a-(4-methoxyphenyl)-4,4-dioxo-3aH-[1,2]thiazolo[4,5-d]triazol-6-amine

(3aR,6aS)-3-benzyl-N,N-diethyl-6a-(4-methoxyphenyl)-4,4-dioxo-3aH-[1,2]thiazolo[4,5-d]triazol-6-amine (PubChem CID 11091235) has the molecular formula C21H25N5O3S and a molecular weight of 427.53 g/mol. Its IUPAC name is (3aR,6aS)-3-benzyl-N,N-diethyl-6a-(4-methoxyphenyl)-4,4-dioxo-3aH-[1,2]thiazolo[4,5-d]triazol-6-amine.

Molecular Properties

Compound Name(3aR,6aS)-3-benzyl-N,N-diethyl-6a-(4-methoxyphenyl)-4,4-dioxo-3aH-[1,2]thiazolo[4,5-d]triazol-6-amine
PubChem CID11091235
Molecular FormulaC21H25N5O3S
Molecular Weight427.53 g/mol
Exact Mass427.17
IUPAC Name(3aR,6aS)-3-benzyl-N,N-diethyl-6a-(4-methoxyphenyl)-4,4-dioxo-3aH-[1,2]thiazolo[4,5-d]triazol-6-amine
SMILESCCN(CC)C1=NS(=O)(=O)[C@H]2N(Cc3ccccc3)N=N[C@@]12c1ccc(OC)cc1
InChIInChI=1S/C21H25N5O3S/c1-4-25(5-2)19-21(17-11-13-18(29-3)14-12-17)20(30(27,28)22-19)26(24-23-21)15-16-9-7-6-8-10-16/h6-14,20H,4-5,15H2,1-3H3/t20-,21+/m1/s1
InChIKeyKALIZXGZDBRZMG-RTWAWAEBSA-N
XLogP3.18
TPSA86.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (3aR,6aS)-3-benzyl-N,N-diethyl-6a-(4-methoxyphenyl)-4,4-dioxo-3aH-[1,2]thiazolo[4,5-d]triazol-6-amine with MolForge

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Related Compounds

ethyl 4-(diethylamino)-5-(4-methoxyphenyl)-2,2-dioxo-2λ6-thia-3-azabicyclo[3.1.0]hex-3-ene-6-carboxylate
CID 10022675
(3aR,6aS)-N,N-diethyl-6a-(4-methoxyphenyl)-3a-[(R)-methylsulfinyl]-4,4-dioxo-3H-[1,2]thiazolo[4,5-d]triazol-6-amine;methylsulfinylmethane
CID 139192412
1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylic acid
CID 50942082
3-benzyl-4-hydroxy-4,5-bis(4-methoxyphenyl)-1,3-oxazolidin-2-one
CID 4916828
(3aS,6aS)-1-benzyl-3-(4-methoxyphenyl)-3a,6a-dihydropyrrolo[3,4-c]pyrazole-4,6-dione
CID 1251429
2-benzyl-4-(4-methoxyphenyl)-4-methyloxazetidin-3-one
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CID 54566866
3-[benzyl(ethyl)amino]-1-[(4-methoxyphenyl)methyl]-4-phenylpyrrole-2,5-dione
CID 110558909
(3aS,8aS)-6-benzyl-2-[(4-methoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydro-3H-[1,2]thiazolo[4,5-d]azepine 1,1-dioxide
CID 124796345
(1R,5S)-8-benzyl-3-(4-methoxyphenyl)-8-azabicyclo[3.2.1]octan-3-ol
CID 13091234
1,2-dibenzyl-4-[(4-methoxyphenyl)methyl]-1,2,4-triazolidine-3,5-dione
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Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-3-benzyl-N,N-diethyl-6a-(4-methoxyphenyl)-4,4-dioxo-3aH-[1,2]thiazolo[4,5-d]triazol-6-amine?
The IUPAC name of (3aR,6aS)-3-benzyl-N,N-diethyl-6a-(4-methoxyphenyl)-4,4-dioxo-3aH-[1,2]thiazolo[4,5-d]triazol-6-amine (CID 11091235) is (3aR,6aS)-3-benzyl-N,N-diethyl-6a-(4-methoxyphenyl)-4,4-dioxo-3aH-[1,2]thiazolo[4,5-d]triazol-6-amine.
What is the SMILES notation for (3aR,6aS)-3-benzyl-N,N-diethyl-6a-(4-methoxyphenyl)-4,4-dioxo-3aH-[1,2]thiazolo[4,5-d]triazol-6-amine?
The canonical SMILES for (3aR,6aS)-3-benzyl-N,N-diethyl-6a-(4-methoxyphenyl)-4,4-dioxo-3aH-[1,2]thiazolo[4,5-d]triazol-6-amine is CCN(CC)C1=NS(=O)(=O)[C@H]2N(Cc3ccccc3)N=N[C@@]12c1ccc(OC)cc1.
What is the InChIKey of (3aR,6aS)-3-benzyl-N,N-diethyl-6a-(4-methoxyphenyl)-4,4-dioxo-3aH-[1,2]thiazolo[4,5-d]triazol-6-amine?
The InChIKey is KALIZXGZDBRZMG-RTWAWAEBSA-N. The full InChI is InChI=1S/C21H25N5O3S/c1-4-25(5-2)19-21(17-11-13-18(29-3)14-12-17)20(30(27,28)22-19)26(24-23-21)15-16-9-7-6-8-10-16/h6-14,20H,4-5,15H2,1-3H3/t20-,21+/m1/s1.
What are the key properties of (3aR,6aS)-3-benzyl-N,N-diethyl-6a-(4-methoxyphenyl)-4,4-dioxo-3aH-[1,2]thiazolo[4,5-d]triazol-6-amine?
(3aR,6aS)-3-benzyl-N,N-diethyl-6a-(4-methoxyphenyl)-4,4-dioxo-3aH-[1,2]thiazolo[4,5-d]triazol-6-amine has a molecular weight of 427.53 g/mol, XLogP of 3.18, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-benzyl-N,N-diethyl-6a-(4-methoxyphenyl)-4,4-dioxo-3aH-[1,2]thiazolo[4,5-d]triazol-6-amine is sourced from PubChem (CID 11091235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).