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

C20H23N3O4S — CID 118652242

IUPACN-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]benzamide
SMILESO=C(NC[C@]1(O)CO[C@H](CNC(=S)Nc2ccccc2)[C@H]1O)c1ccccc1
InChIInChI=1S/C20H23N3O4S/c24-17-16(11-21-19(28)23-15-9-5-2-6-10-15)27-13-20(17,26)12-22-18(25)14-7-3-1-4-8-14/h1-10,16-17,24,26H,11-13H2,(H,22,25)(H2,21,23,28)/t16-,17-,20+/m1/s1
InChIKeyWMSLVQGPSKFTQX-HLIPFELVSA-N
MW401.49 g/mol
LogP0.89
Rot. Bonds6

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

N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]benzamide (PubChem CID 118652242) has the molecular formula C20H23N3O4S and a molecular weight of 401.49 g/mol. Its IUPAC name is N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]benzamide.

Molecular Properties

Compound NameN-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]benzamide
PubChem CID118652242
Molecular FormulaC20H23N3O4S
Molecular Weight401.49 g/mol
Exact Mass401.14
IUPAC NameN-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]benzamide
SMILESO=C(NC[C@]1(O)CO[C@H](CNC(=S)Nc2ccccc2)[C@H]1O)c1ccccc1
InChIInChI=1S/C20H23N3O4S/c24-17-16(11-21-19(28)23-15-9-5-2-6-10-15)27-13-20(17,26)12-22-18(25)14-7-3-1-4-8-14/h1-10,16-17,24,26H,11-13H2,(H,22,25)(H2,21,23,28)/t16-,17-,20+/m1/s1
InChIKeyWMSLVQGPSKFTQX-HLIPFELVSA-N
XLogP0.89
TPSA102.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 50.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[(2R,3S,5S)-3-hydroxy-5-(5-methyl-2,4-dioxo-pyrimidin-1-yl)tetrahydrofuran-2-yl]methyl]-3-(p-tolyl)thiourea
CID 23636104
N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamoylamino)methyl]oxolan-3-yl]methyl]benzamide
CID 118652220
N-benzyl-2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-methylacetamide
CID 25390214
4-(dimethylamino)-N-[[(2R,3R,4S,5S)-4-hydroxy-5-(hydroxymethyl)-3-[methyl(2-phenylethyl)amino]oxolan-2-yl]methyl]benzamide
CID 28962173
2-[(2S,3R,4S,5R)-5-[[(3-fluorophenyl)carbamoylamino]methyl]-3,4-dihydroxyoxolan-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 40777874
N-[[(2R,3S,4R,5S)-5-(2-anilino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-fluorobenzamide
CID 40777966
1-[[(2R,3S,4R)-4-(benzylamino)-3-hydroxyoxolan-2-yl]methyl]-3-phenylurea
CID 75536770
2-chloro-N-[[(2R,3R,4S)-3,4-dihydroxy-4-[(phenylcarbamoylamino)methyl]oxolan-2-yl]methyl]benzamide
CID 137634029
2-fluoro-N-[2-[(2S,5R,6R)-6-(hydroxymethyl)-5-(phenylcarbamoylamino)oxan-2-yl]ethyl]benzamide
CID 54644417
N-[[(2R,3R,4S,5S)-3-[benzyl(methyl)amino]-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]methyl]-4-(dimethylamino)benzamide
CID 38026694
N-[[(2R,3S,4R,5S)-5-(2-anilino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]benzamide
CID 40777965
N-[[(2R,3S,4R,5S)-5-(2-anilino-2-oxoethyl)-3,4-dihydroxyoxolan-2-yl]methyl]-4-methylbenzamide
CID 40777977

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]benzamide?
The IUPAC name of N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]benzamide (CID 118652242) is N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]benzamide.
What is the SMILES notation for N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]benzamide?
The canonical SMILES for N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]benzamide is O=C(NC[C@]1(O)CO[C@H](CNC(=S)Nc2ccccc2)[C@H]1O)c1ccccc1.
What is the InChIKey of N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]benzamide?
The InChIKey is WMSLVQGPSKFTQX-HLIPFELVSA-N. The full InChI is InChI=1S/C20H23N3O4S/c24-17-16(11-21-19(28)23-15-9-5-2-6-10-15)27-13-20(17,26)12-22-18(25)14-7-3-1-4-8-14/h1-10,16-17,24,26H,11-13H2,(H,22,25)(H2,21,23,28)/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]benzamide?
N-[[(3S,4R,5R)-3,4-dihydroxy-5-[(phenylcarbamothioylamino)methyl]oxolan-3-yl]methyl]benzamide has a molecular weight of 401.49 g/mol, XLogP of 0.89, 6 rotatable bonds, 5 hydrogen bond donors, and 5 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]benzamide is sourced from PubChem (CID 118652242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).