N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

C22H19ClN2O3S — CID 99980124

IUPACN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NC[C@](C)(O)c1cc2ccccc2s1
InChIInChI=1S/C22H19ClN2O3S/c1-13-19(20(25-28-13)15-8-4-5-9-16(15)23)21(26)24-12-22(2,27)18-11-14-7-3-6-10-17(14)29-18/h3-11,27H,12H2,1-2H3,(H,24,26)/t22-/m0/s1
InChIKeyRMGAZJVCFXDHHN-QFIPXVFZSA-N
MW426.93 g/mol
LogP5.16
Rot. Bonds5

About N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide

N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (PubChem CID 99980124) has the molecular formula C22H19ClN2O3S and a molecular weight of 426.93 g/mol. Its IUPAC name is N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
PubChem CID99980124
Molecular FormulaC22H19ClN2O3S
Molecular Weight426.93 g/mol
Exact Mass426.08
IUPAC NameN-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
SMILESCc1onc(-c2ccccc2Cl)c1C(=O)NC[C@](C)(O)c1cc2ccccc2s1
InChIInChI=1S/C22H19ClN2O3S/c1-13-19(20(25-28-13)15-8-4-5-9-16(15)23)21(26)24-12-22(2,27)18-11-14-7-3-6-10-17(14)29-18/h3-11,27H,12H2,1-2H3,(H,24,26)/t22-/m0/s1
InChIKeyRMGAZJVCFXDHHN-QFIPXVFZSA-N
XLogP5.16
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.93
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(2-chlorophenyl)-N-(2-hydroxy-2-phenylpropyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 121111972
N-(2-amino-2-methylpropyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 119628283
3-(2-chlorophenyl)-N-[4-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]butyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4182103
N-(2-amino-2-ethylbutyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;hydrochloride
CID 119641872
3-(2-chlorophenyl)-N-[3-[[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]amino]propyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 4102292
3-(2-chlorophenyl)-5-methyl-N-(naphthalen-1-ylmethyl)-1,2-oxazole-4-carboxamide
CID 112817008
3-(2-chlorophenyl)-N-[(3,4-dichlorophenyl)methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 1009220
3-(2-chlorophenyl)-5-methyl-N-undecyl-1,2-oxazole-4-carboxamide
CID 4127168
3-(2-chlorophenyl)-N-[[2-(dimethylamino)-6-methylpyrimidin-4-yl]methyl]-5-methyl-1,2-oxazole-4-carboxamide
CID 122354190
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-N'-(3-chloro-2-methylphenyl)oxamide
CID 99980679
N-[(4-bromothiophen-2-yl)methyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 78892389
N-(3-amino-2-methylpropyl)-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide;hydrochloride
CID 119998048

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide (CID 99980124) is N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is Cc1onc(-c2ccccc2Cl)c1C(=O)NC[C@](C)(O)c1cc2ccccc2s1.
What is the InChIKey of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
The InChIKey is RMGAZJVCFXDHHN-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H19ClN2O3S/c1-13-19(20(25-28-13)15-8-4-5-9-16(15)23)21(26)24-12-22(2,27)18-11-14-7-3-6-10-17(14)29-18/h3-11,27H,12H2,1-2H3,(H,24,26)/t22-/m0/s1.
What are the key properties of N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide?
N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide has a molecular weight of 426.93 g/mol, XLogP of 5.16, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(1-benzothiophen-2-yl)-2-hydroxypropyl]-3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 99980124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).