N-[(2R,3R,4R,5S,6R)-2-[3-[(2-chlorophenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

C18H23ClN4O6S — CID 22696145

IUPACN-[(2R,3R,4R,5S,6R)-2-[3-[(2-chlorophenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(COc2ccccc2Cl)n(C)c1=S
InChIInChI=1S/C18H23ClN4O6S/c1-9(25)20-14-16(27)15(26)12(7-24)29-17(14)23-18(30)22(2)13(21-23)8-28-11-6-4-3-5-10(11)19/h3-6,12,14-17,24,26-27H,7-8H2,1-2H3,(H,20,25)/t12-,14-,15-,16-,17-/m1/s1
InChIKeyTWTSFJCWLVYBDV-LMHBHQSJSA-N
MW458.92 g/mol
LogP0.30
Rot. Bonds6

About N-[(2R,3R,4R,5S,6R)-2-[3-[(2-chlorophenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide

N-[(2R,3R,4R,5S,6R)-2-[3-[(2-chlorophenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (PubChem CID 22696145) has the molecular formula C18H23ClN4O6S and a molecular weight of 458.92 g/mol. Its IUPAC name is N-[(2R,3R,4R,5S,6R)-2-[3-[(2-chlorophenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.

Molecular Properties

Compound NameN-[(2R,3R,4R,5S,6R)-2-[3-[(2-chlorophenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
PubChem CID22696145
Molecular FormulaC18H23ClN4O6S
Molecular Weight458.92 g/mol
Exact Mass458.10
IUPAC NameN-[(2R,3R,4R,5S,6R)-2-[3-[(2-chlorophenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
SMILESCC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(COc2ccccc2Cl)n(C)c1=S
InChIInChI=1S/C18H23ClN4O6S/c1-9(25)20-14-16(27)15(26)12(7-24)29-17(14)23-18(30)22(2)13(21-23)8-28-11-6-4-3-5-10(11)19/h3-6,12,14-17,24,26-27H,7-8H2,1-2H3,(H,20,25)/t12-,14-,15-,16-,17-/m1/s1
InChIKeyTWTSFJCWLVYBDV-LMHBHQSJSA-N
XLogP0.30
TPSA131.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.92
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze N-[(2R,3R,4R,5S,6R)-2-[3-[(2-chlorophenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2R,3R,4R,5S,6R)-2-[4-butan-2-yl-3-[(2-methylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 22696239
N-[4,5-dihydroxy-6-(hydroxymethyl)-2-(4-pentyl-3-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl)oxan-3-yl]acetamide
CID 71949862
N-[(2S,3R,4S,5S,6S)-4,5-dihydroxy-6-(hydroxymethyl)-2-[3-(4-methylphenyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-3-yl]acetamide
CID 51696362
N-[(2R,3R,4R,5S,6R)-2-[4-butan-2-yl-3-[(4-tert-butylphenoxy)methyl]-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 22696245
N-[(2R,3R,4R,5S,6R)-2-[4-butan-2-yl-3-(4-methylphenyl)-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 22696227
N-[(2R,3R,4R,5S,6R)-2-[3-(3-chloro-4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 22696107
[(2S,3R,4S,5S,6S)-5-acetamido-3,4-diacetyloxy-6-[3-(phenoxymethyl)-4-phenyl-5-sulfanylidene-1,2,4-triazol-1-yl]oxan-2-yl]methyl acetate
CID 133268682
N-[(2S,3S,4S,5S,6R)-2-(2-acetylphenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 124771237
N-[(2S,3R,4R,5S,6R)-2-(2-aminophenoxy)-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 67908567
sodium 2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
CID 23675785
2-[(2R,3S,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129361554
2-[(2R,3S,4R,5S,6S)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 129360153

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[3-[(2-chlorophenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The IUPAC name of N-[(2R,3R,4R,5S,6R)-2-[3-[(2-chlorophenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide (CID 22696145) is N-[(2R,3R,4R,5S,6R)-2-[3-[(2-chlorophenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide.
What is the SMILES notation for N-[(2R,3R,4R,5S,6R)-2-[3-[(2-chlorophenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The canonical SMILES for N-[(2R,3R,4R,5S,6R)-2-[3-[(2-chlorophenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1n1nc(COc2ccccc2Cl)n(C)c1=S.
What is the InChIKey of N-[(2R,3R,4R,5S,6R)-2-[3-[(2-chlorophenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
The InChIKey is TWTSFJCWLVYBDV-LMHBHQSJSA-N. The full InChI is InChI=1S/C18H23ClN4O6S/c1-9(25)20-14-16(27)15(26)12(7-24)29-17(14)23-18(30)22(2)13(21-23)8-28-11-6-4-3-5-10(11)19/h3-6,12,14-17,24,26-27H,7-8H2,1-2H3,(H,20,25)/t12-,14-,15-,16-,17-/m1/s1.
What are the key properties of N-[(2R,3R,4R,5S,6R)-2-[3-[(2-chlorophenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide?
N-[(2R,3R,4R,5S,6R)-2-[3-[(2-chlorophenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide has a molecular weight of 458.92 g/mol, XLogP of 0.30, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3R,4R,5S,6R)-2-[3-[(2-chlorophenoxy)methyl]-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide is sourced from PubChem (CID 22696145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).