4-amino-5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-pyrazole-3-carbothioamide

C30H32N4O4S — CID 23255159

IUPAC4-amino-5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-pyrazole-3-carbothioamide
SMILESNC(=S)c1n[nH]c([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c1N
InChIInChI=1S/C30H32N4O4S/c31-24-25(33-34-26(24)30(32)39)28-29(37-18-22-14-8-3-9-15-22)27(36-17-21-12-6-2-7-13-21)23(38-28)19-35-16-20-10-4-1-5-11-20/h1-15,23,27-29H,16-19,31H2,(H2,32,39)(H,33,34)/t23-,27-,28+,29-/m1/s1
InChIKeyGWCODYUWPFEMSU-HYJYBNJOSA-N
MW544.68 g/mol
LogP4.45
Rot. Bonds12

About 4-amino-5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-pyrazole-3-carbothioamide

4-amino-5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-pyrazole-3-carbothioamide (PubChem CID 23255159) has the molecular formula C30H32N4O4S and a molecular weight of 544.68 g/mol. Its IUPAC name is 4-amino-5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-pyrazole-3-carbothioamide.

Molecular Properties

Compound Name4-amino-5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-pyrazole-3-carbothioamide
PubChem CID23255159
Molecular FormulaC30H32N4O4S
Molecular Weight544.68 g/mol
Exact Mass544.21
IUPAC Name4-amino-5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-pyrazole-3-carbothioamide
SMILESNC(=S)c1n[nH]c([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c1N
InChIInChI=1S/C30H32N4O4S/c31-24-25(33-34-26(24)30(32)39)28-29(37-18-22-14-8-3-9-15-22)27(36-17-21-12-6-2-7-13-21)23(38-28)19-35-16-20-10-4-1-5-11-20/h1-15,23,27-29H,16-19,31H2,(H2,32,39)(H,33,34)/t23-,27-,28+,29-/m1/s1
InChIKeyGWCODYUWPFEMSU-HYJYBNJOSA-N
XLogP4.45
TPSA117.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.68
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-[3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]furan-2-carbothioamide
CID 87085624
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbothioamide
CID 146019195
(2S,3S,4R,5R,6R)-2-phenyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 11422041
4-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1,3-oxazole-2-carboxamide
CID 154664850
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]pyridin-2-amine
CID 10951144
(2R,3R,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 12933787
(2S,3R,4S,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076892
(2S,3R,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-ol
CID 67076623
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-pyrazole-3-carbothioamide?
The IUPAC name of 4-amino-5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-pyrazole-3-carbothioamide (CID 23255159) is 4-amino-5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-pyrazole-3-carbothioamide.
What is the SMILES notation for 4-amino-5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-pyrazole-3-carbothioamide?
The canonical SMILES for 4-amino-5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-pyrazole-3-carbothioamide is NC(=S)c1n[nH]c([C@@H]2O[C@H](COCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]2OCc2ccccc2)c1N.
What is the InChIKey of 4-amino-5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-pyrazole-3-carbothioamide?
The InChIKey is GWCODYUWPFEMSU-HYJYBNJOSA-N. The full InChI is InChI=1S/C30H32N4O4S/c31-24-25(33-34-26(24)30(32)39)28-29(37-18-22-14-8-3-9-15-22)27(36-17-21-12-6-2-7-13-21)23(38-28)19-35-16-20-10-4-1-5-11-20/h1-15,23,27-29H,16-19,31H2,(H2,32,39)(H,33,34)/t23-,27-,28+,29-/m1/s1.
What are the key properties of 4-amino-5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-pyrazole-3-carbothioamide?
4-amino-5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-pyrazole-3-carbothioamide has a molecular weight of 544.68 g/mol, XLogP of 4.45, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-[(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]-1H-pyrazole-3-carbothioamide is sourced from PubChem (CID 23255159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).