3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide

C25H24N2O3S — CID 112797370

IUPAC3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide
SMILESO=C(NCCC(c1ccccc1)c1ccccc1)C(O)C(O)c1nc2ccccc2s1
InChIInChI=1S/C25H24N2O3S/c28-22(23(29)25-27-20-13-7-8-14-21(20)31-25)24(30)26-16-15-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,19,22-23,28-29H,15-16H2,(H,26,30)
InChIKeyDZMVOCUTJVECAS-UHFFFAOYSA-N
MW432.55 g/mol
LogP4.03
Rot. Bonds8

About 3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide

3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide (PubChem CID 112797370) has the molecular formula C25H24N2O3S and a molecular weight of 432.55 g/mol. Its IUPAC name is 3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide.

Molecular Properties

Compound Name3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide
PubChem CID112797370
Molecular FormulaC25H24N2O3S
Molecular Weight432.55 g/mol
Exact Mass432.15
IUPAC Name3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide
SMILESO=C(NCCC(c1ccccc1)c1ccccc1)C(O)C(O)c1nc2ccccc2s1
InChIInChI=1S/C25H24N2O3S/c28-22(23(29)25-27-20-13-7-8-14-21(20)31-25)24(30)26-16-15-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,19,22-23,28-29H,15-16H2,(H,26,30)
InChIKeyDZMVOCUTJVECAS-UHFFFAOYSA-N
XLogP4.03
TPSA82.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1,3-benzothiazol-2-yl)-N-benzyl-2,3-dihydroxypropanamide
CID 110879660
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-thiophen-2-ylethyl)propanamide
CID 76695967
(2R,3R)-3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[[(1S,2R)-2-methylcyclohexyl]methyl]propanamide
CID 124845114
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]propanamide
CID 167972838
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[(3-methylthiophen-2-yl)methyl]propanamide
CID 110015486
3-(1,3-benzothiazol-2-yl)-N-(1-cyclohexylethyl)-2,3-dihydroxypropanamide
CID 110015940
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-(2-propylcyclopropyl)propanamide
CID 110016057
tert-butyl N-[3-(1,3-benzothiazol-2-yl)-2,3-dihydroxypropyl]carbamate
CID 170832283
3-(1,3-benzothiazol-2-yl)-2,3-dihydroxy-N-[3-(2-phenylethynyl)phenyl]propanamide
CID 112811668
2-(1,3-benzothiazol-2-yl)-N-hydroxy-2-phenylacetamide
CID 87443913
3-(1,3-benzothiazol-2-yl)-N-ethyl-2,3-dihydroxy-N-(2-methylpropyl)propanamide
CID 110014043
3-(1,3-benzothiazol-2-yl)-N-(4-bromo-2-fluorophenyl)-2,3-dihydroxypropanamide
CID 112809559

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide?
The IUPAC name of 3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide (CID 112797370) is 3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide.
What is the SMILES notation for 3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide?
The canonical SMILES for 3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide is O=C(NCCC(c1ccccc1)c1ccccc1)C(O)C(O)c1nc2ccccc2s1.
What is the InChIKey of 3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide?
The InChIKey is DZMVOCUTJVECAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O3S/c28-22(23(29)25-27-20-13-7-8-14-21(20)31-25)24(30)26-16-15-19(17-9-3-1-4-10-17)18-11-5-2-6-12-18/h1-14,19,22-23,28-29H,15-16H2,(H,26,30).
What are the key properties of 3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide?
3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide has a molecular weight of 432.55 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzothiazol-2-yl)-N-(3,3-diphenylpropyl)-2,3-dihydroxypropanamide is sourced from PubChem (CID 112797370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).