N-benzyl-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide

C17H22N4O5S — CID 11675582

IUPACN-benzyl-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide
SMILESCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(C(=O)NCc3ccccc3)nn2)[C@H]1O
InChIInChI=1S/C17H22N4O5S/c1-27-17-15(24)13(14(23)12(9-22)26-17)21-8-11(19-20-21)16(25)18-7-10-5-3-2-4-6-10/h2-6,8,12-15,17,22-24H,7,9H2,1H3,(H,18,25)/t12-,13+,14+,15-,17+/m1/s1
InChIKeyXOPJQNRJGIFUQS-HNLJFRNMSA-N
MW394.45 g/mol
LogP-0.45
Rot. Bonds6

About N-benzyl-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide

N-benzyl-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide (PubChem CID 11675582) has the molecular formula C17H22N4O5S and a molecular weight of 394.45 g/mol. Its IUPAC name is N-benzyl-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide
PubChem CID11675582
Molecular FormulaC17H22N4O5S
Molecular Weight394.45 g/mol
Exact Mass394.13
IUPAC NameN-benzyl-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide
SMILESCS[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(C(=O)NCc3ccccc3)nn2)[C@H]1O
InChIInChI=1S/C17H22N4O5S/c1-27-17-15(24)13(14(23)12(9-22)26-17)21-8-11(19-20-21)16(25)18-7-10-5-3-2-4-6-10/h2-6,8,12-15,17,22-24H,7,9H2,1H3,(H,18,25)/t12-,13+,14+,15-,17+/m1/s1
InChIKeyXOPJQNRJGIFUQS-HNLJFRNMSA-N
XLogP-0.45
TPSA129.73 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 5-0.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide (CID 11675582) is N-benzyl-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide is CS[C@@H]1O[C@H](CO)[C@H](O)[C@H](n2cc(C(=O)NCc3ccccc3)nn2)[C@H]1O.
What is the InChIKey of N-benzyl-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide?
The InChIKey is XOPJQNRJGIFUQS-HNLJFRNMSA-N. The full InChI is InChI=1S/C17H22N4O5S/c1-27-17-15(24)13(14(23)12(9-22)26-17)21-8-11(19-20-21)16(25)18-7-10-5-3-2-4-6-10/h2-6,8,12-15,17,22-24H,7,9H2,1H3,(H,18,25)/t12-,13+,14+,15-,17+/m1/s1.
What are the key properties of N-benzyl-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide?
N-benzyl-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide has a molecular weight of 394.45 g/mol, XLogP of -0.45, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(2R,3R,4S,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methylsulfanyloxan-4-yl]triazole-4-carboxamide is sourced from PubChem (CID 11675582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).