5-amino-1-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]triazole-4-carboxamide

C17H24N6O4S2 — CID 69428632

IUPAC5-amino-1-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESCOc1ccc(CS[C@@H]2C[C@@H](Cn3nnc(C(N)=O)c3N)N(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C17H24N6O4S2/c1-27-13-5-3-11(4-6-13)10-28-14-7-12(23(9-14)29(2,25)26)8-22-16(18)15(17(19)24)20-21-22/h3-6,12,14H,7-10,18H2,1-2H3,(H2,19,24)/t12-,14+/m0/s1
InChIKeyUNSXESVZMLKARY-GXTWGEPZSA-N
MW440.55 g/mol
LogP0.30
Rot. Bonds8

About 5-amino-1-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]triazole-4-carboxamide

5-amino-1-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]triazole-4-carboxamide (PubChem CID 69428632) has the molecular formula C17H24N6O4S2 and a molecular weight of 440.55 g/mol. Its IUPAC name is 5-amino-1-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name5-amino-1-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]triazole-4-carboxamide
PubChem CID69428632
Molecular FormulaC17H24N6O4S2
Molecular Weight440.55 g/mol
Exact Mass440.13
IUPAC Name5-amino-1-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]triazole-4-carboxamide
SMILESCOc1ccc(CS[C@@H]2C[C@@H](Cn3nnc(C(N)=O)c3N)N(S(C)(=O)=O)C2)cc1
InChIInChI=1S/C17H24N6O4S2/c1-27-13-5-3-11(4-6-13)10-28-14-7-12(23(9-14)29(2,25)26)8-22-16(18)15(17(19)24)20-21-22/h3-6,12,14H,7-10,18H2,1-2H3,(H2,19,24)/t12-,14+/m0/s1
InChIKeyUNSXESVZMLKARY-GXTWGEPZSA-N
XLogP0.30
TPSA146.43 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 50.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]-5-phenyltriazol-4-amine
CID 69432370
[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl methanesulfonate
CID 87831882
3-[(2R,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]propanoic acid
CID 70000245
methyl (2S)-4-[(4-methoxyphenyl)methylsulfanyl]-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 91711176
(4-methoxyphenyl)-[4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidin-2-yl]methanone
CID 18618295
(4-nitrophenyl)methyl (2S)-2-(hydroxymethyl)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1-carboxylate
CID 151341441
(2S,4R)-1-[hydroxy-[(2-methylpropan-2-yl)oxy]methyl]-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxylic acid
CID 138720589
1-(2-hydroxyethyl)-4-[(4-methoxyphenyl)methylsulfanyl]-N-methylpyrrolidine-2-carboxamide
CID 14880305
2-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-naphthalen-2-ylsulfonylpyrrolidine-2-carbonyl]-methylamino]acetic acid
CID 70000590
6-[(4-methoxyphenyl)methylsulfanyl]-6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-amine
CID 15077387
(2S,4S)-4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-2-carboxamide;hydrochloride
CID 67585336
1-O-tert-butyl 2-O-ethyl 4-[(4-methoxyphenyl)methylsulfanyl]pyrrolidine-1,2-dicarboxylate
CID 19978617

Frequently Asked Questions

What is the IUPAC name of 5-amino-1-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The IUPAC name of 5-amino-1-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]triazole-4-carboxamide (CID 69428632) is 5-amino-1-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 5-amino-1-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The canonical SMILES for 5-amino-1-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]triazole-4-carboxamide is COc1ccc(CS[C@@H]2C[C@@H](Cn3nnc(C(N)=O)c3N)N(S(C)(=O)=O)C2)cc1.
What is the InChIKey of 5-amino-1-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]triazole-4-carboxamide?
The InChIKey is UNSXESVZMLKARY-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H24N6O4S2/c1-27-13-5-3-11(4-6-13)10-28-14-7-12(23(9-14)29(2,25)26)8-22-16(18)15(17(19)24)20-21-22/h3-6,12,14H,7-10,18H2,1-2H3,(H2,19,24)/t12-,14+/m0/s1.
What are the key properties of 5-amino-1-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]triazole-4-carboxamide?
5-amino-1-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]triazole-4-carboxamide has a molecular weight of 440.55 g/mol, XLogP of 0.30, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-1-[[(2S,4R)-4-[(4-methoxyphenyl)methylsulfanyl]-1-methylsulfonylpyrrolidin-2-yl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 69428632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).