N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]-N-hydroxybenzamide

C20H23N3O5S — CID 134466706

IUPACN-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]-N-hydroxybenzamide
SMILESO=C(c1ccccc1)N(O)C[C@]1(O)CO[C@H](CNC(=S)Nc2ccccc2)[C@H]1O
InChIInChI=1S/C20H23N3O5S/c24-17-16(11-21-19(29)22-15-9-5-2-6-10-15)28-13-20(17,26)12-23(27)18(25)14-7-3-1-4-8-14/h1-10,16-17,24,26-27H,11-13H2,(H2,21,22,29)/t16-,17-,20+/m1/s1
InChIKeyAHEXNRAJYXNPRL-HLIPFELVSA-N
MW417.49 g/mol
LogP1.00
Rot. Bonds6

About N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]-N-hydroxybenzamide

N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]-N-hydroxybenzamide (PubChem CID 134466706) has the molecular formula C20H23N3O5S and a molecular weight of 417.49 g/mol. Its IUPAC name is N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]-N-hydroxybenzamide.

Molecular Properties

Compound NameN-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]-N-hydroxybenzamide
PubChem CID134466706
Molecular FormulaC20H23N3O5S
Molecular Weight417.49 g/mol
Exact Mass417.14
IUPAC NameN-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]-N-hydroxybenzamide
SMILESO=C(c1ccccc1)N(O)C[C@]1(O)CO[C@H](CNC(=S)Nc2ccccc2)[C@H]1O
InChIInChI=1S/C20H23N3O5S/c24-17-16(11-21-19(29)22-15-9-5-2-6-10-15)28-13-20(17,26)12-23(27)18(25)14-7-3-1-4-8-14/h1-10,16-17,24,26-27H,11-13H2,(H2,21,22,29)/t16-,17-,20+/m1/s1
InChIKeyAHEXNRAJYXNPRL-HLIPFELVSA-N
XLogP1.00
TPSA114.29 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 51.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[[(2R,3R,4S)-4-[[benzoyl(methyl)amino]methyl]-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 129185581
N-[[(2R,3S,4R)-4-[[benzoyl(hydroxy)amino]methyl]-3-hydroxy-4-methyloxolan-2-yl]methyl]-2-fluorobenzamide
CID 134466591
N-[[(3R,4S,5R)-5-[[(4-chlorophenyl)sulfonylamino]methyl]-4-hydroxy-3-methyloxolan-3-yl]methyl]-N-hydroxybenzamide
CID 134466635
N-[[(2R,3S,4R)-4-[[benzoyl(hydroxy)amino]methyl]-3-hydroxy-4-methyloxolan-2-yl]methyl]-4-chloropyridine-3-carboxamide
CID 134466612
1-[[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]methyl]-3-phenylthiourea
CID 40547896
1-(2-bicyclo[2.2.1]heptanylmethyl)-3-phenylthiourea
CID 18530094
N-[[(2R,3R,4S)-4-(benzamidomethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4,6-dichloropyridine-3-carboxamide
CID 129185589
1-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]-3-phenylurea
CID 51455340
4-[[(2R)-oxolan-2-yl]methylcarbamothioylamino]benzoic acid
CID 1133426
N-[[(2R,3R,4S)-4-(2-benzamidoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-2-chloropyridine-3-carboxamide
CID 129206718
2-(phenylcarbamothioylamino)acetic acid
CID 3000722
1-(2-benzoylphenyl)-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 51390207

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]-N-hydroxybenzamide?
The IUPAC name of N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]-N-hydroxybenzamide (CID 134466706) is N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]-N-hydroxybenzamide.
What is the SMILES notation for N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]-N-hydroxybenzamide?
The canonical SMILES for N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]-N-hydroxybenzamide is O=C(c1ccccc1)N(O)C[C@]1(O)CO[C@H](CNC(=S)Nc2ccccc2)[C@H]1O.
What is the InChIKey of N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]-N-hydroxybenzamide?
The InChIKey is AHEXNRAJYXNPRL-HLIPFELVSA-N. The full InChI is InChI=1S/C20H23N3O5S/c24-17-16(11-21-19(29)22-15-9-5-2-6-10-15)28-13-20(17,26)12-23(27)18(25)14-7-3-1-4-8-14/h1-10,16-17,24,26-27H,11-13H2,(H2,21,22,29)/t16-,17-,20+/m1/s1.
What are the key properties of N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]-N-hydroxybenzamide?
N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]-N-hydroxybenzamide has a molecular weight of 417.49 g/mol, XLogP of 1.00, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]-N-hydroxybenzamide is sourced from PubChem (CID 134466706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).