N-[(3S,4S,5R,6R)-1-(benzylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide

C16H23N3O4S — CID 134137148

IUPACN-[(3S,4S,5R,6R)-1-(benzylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CN(C(=S)NCc2ccccc2)[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H23N3O4S/c1-10(21)18-12-8-19(13(9-20)15(23)14(12)22)16(24)17-7-11-5-3-2-4-6-11/h2-6,12-15,20,22-23H,7-9H2,1H3,(H,17,24)(H,18,21)/t12-,13+,14-,15+/m0/s1
InChIKeyVVGBGYHXZAPMMS-LJISPDSOSA-N
MW353.44 g/mol
LogP-1.04
Rot. Bonds4

About N-[(3S,4S,5R,6R)-1-(benzylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide

N-[(3S,4S,5R,6R)-1-(benzylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide (PubChem CID 134137148) has the molecular formula C16H23N3O4S and a molecular weight of 353.44 g/mol. Its IUPAC name is N-[(3S,4S,5R,6R)-1-(benzylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4S,5R,6R)-1-(benzylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
PubChem CID134137148
Molecular FormulaC16H23N3O4S
Molecular Weight353.44 g/mol
Exact Mass353.14
IUPAC NameN-[(3S,4S,5R,6R)-1-(benzylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide
SMILESCC(=O)N[C@H]1CN(C(=S)NCc2ccccc2)[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C16H23N3O4S/c1-10(21)18-12-8-19(13(9-20)15(23)14(12)22)16(24)17-7-11-5-3-2-4-6-11/h2-6,12-15,20,22-23H,7-9H2,1H3,(H,17,24)(H,18,21)/t12-,13+,14-,15+/m0/s1
InChIKeyVVGBGYHXZAPMMS-LJISPDSOSA-N
XLogP-1.04
TPSA105.06 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.44
LogP ≤ 5-1.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(3S,4S,5R,6R)-1-(benzylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-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

Frequently Asked Questions

What is the IUPAC name of N-[(3S,4S,5R,6R)-1-(benzylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4S,5R,6R)-1-(benzylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide (CID 134137148) is N-[(3S,4S,5R,6R)-1-(benzylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4S,5R,6R)-1-(benzylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4S,5R,6R)-1-(benzylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide is CC(=O)N[C@H]1CN(C(=S)NCc2ccccc2)[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of N-[(3S,4S,5R,6R)-1-(benzylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide?
The InChIKey is VVGBGYHXZAPMMS-LJISPDSOSA-N. The full InChI is InChI=1S/C16H23N3O4S/c1-10(21)18-12-8-19(13(9-20)15(23)14(12)22)16(24)17-7-11-5-3-2-4-6-11/h2-6,12-15,20,22-23H,7-9H2,1H3,(H,17,24)(H,18,21)/t12-,13+,14-,15+/m0/s1.
What are the key properties of N-[(3S,4S,5R,6R)-1-(benzylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide?
N-[(3S,4S,5R,6R)-1-(benzylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide has a molecular weight of 353.44 g/mol, XLogP of -1.04, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4S,5R,6R)-1-(benzylcarbamothioyl)-4,5-dihydroxy-6-(hydroxymethyl)piperidin-3-yl]acetamide is sourced from PubChem (CID 134137148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).