N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-phenyl-1,3-thiazole-4-carboxamide

C20H18N2O4S — CID 99873747

IUPACN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESC[C@@](O)(CNC(=O)c1csc(-c2ccccc2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O4S/c1-20(24,14-7-8-16-17(9-14)26-12-25-16)11-21-18(23)15-10-27-19(22-15)13-5-3-2-4-6-13/h2-10,24H,11-12H2,1H3,(H,21,23)/t20-/m1/s1
InChIKeyHGUPDKCXVXGYIY-HXUWFJFHSA-N
MW382.44 g/mol
LogP3.18
Rot. Bonds5

About N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-phenyl-1,3-thiazole-4-carboxamide

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-phenyl-1,3-thiazole-4-carboxamide (PubChem CID 99873747) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-phenyl-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-phenyl-1,3-thiazole-4-carboxamide
PubChem CID99873747
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC NameN-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-phenyl-1,3-thiazole-4-carboxamide
SMILESC[C@@](O)(CNC(=O)c1csc(-c2ccccc2)n1)c1ccc2c(c1)OCO2
InChIInChI=1S/C20H18N2O4S/c1-20(24,14-7-8-16-17(9-14)26-12-25-16)11-21-18(23)15-10-27-19(22-15)13-5-3-2-4-6-13/h2-10,24H,11-12H2,1H3,(H,21,23)/t20-/m1/s1
InChIKeyHGUPDKCXVXGYIY-HXUWFJFHSA-N
XLogP3.18
TPSA80.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]benzamide
CID 95982841
2,2-dimethyl-3-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]propanoic acid
CID 119249287
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-4-tert-butylbenzamide
CID 90497716
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]furan-2-carboxamide
CID 71781872
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]furan-2-carboxamide
CID 95982839
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-methylsulfanylbenzamide
CID 71781885
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-naphthalen-1-ylacetamide
CID 71781897
N-(2-amino-2-ethylbutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazole-4-carboxamide
CID 119641293
2-phenyl-N-(2,2,2-trifluoroethyl)-1,3-thiazole-4-carboxamide
CID 18105647
2-(1,3-benzodioxol-5-yl)-N-methyl-N-phenylmethoxy-1,3-thiazole-4-carboxamide
CID 99702126
N-(1,3-benzodioxol-5-ylmethyl)-2-(3-ethoxyphenyl)-1,3-thiazole-4-carboxamide
CID 46066488
N-[2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-3-fluorobenzamide
CID 90497678

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-phenyl-1,3-thiazole-4-carboxamide (CID 99873747) is N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-phenyl-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-phenyl-1,3-thiazole-4-carboxamide is C[C@@](O)(CNC(=O)c1csc(-c2ccccc2)n1)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-phenyl-1,3-thiazole-4-carboxamide?
The InChIKey is HGUPDKCXVXGYIY-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-20(24,14-7-8-16-17(9-14)26-12-25-16)11-21-18(23)15-10-27-19(22-15)13-5-3-2-4-6-13/h2-10,24H,11-12H2,1H3,(H,21,23)/t20-/m1/s1.
What are the key properties of N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-phenyl-1,3-thiazole-4-carboxamide?
N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-phenyl-1,3-thiazole-4-carboxamide has a molecular weight of 382.44 g/mol, XLogP of 3.18, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1,3-benzodioxol-5-yl)-2-hydroxypropyl]-2-phenyl-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 99873747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).