N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C16H16N2O3S — CID 100725505

IUPACN-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NC[C@@H](O)c1csc2ccccc12
InChIInChI=1S/C16H16N2O3S/c1-9-15(10(2)21-18-9)16(20)17-7-13(19)12-8-22-14-6-4-3-5-11(12)14/h3-6,8,13,19H,7H2,1-2H3,(H,17,20)/t13-/m1/s1
InChIKeyXYADYHTWHUSTFO-CYBMUJFWSA-N
MW316.38 g/mol
LogP2.97
Rot. Bonds4

About N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 100725505) has the molecular formula C16H16N2O3S and a molecular weight of 316.38 g/mol. Its IUPAC name is N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
PubChem CID100725505
Molecular FormulaC16H16N2O3S
Molecular Weight316.38 g/mol
Exact Mass316.09
IUPAC NameN-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
SMILESCc1noc(C)c1C(=O)NC[C@@H](O)c1csc2ccccc12
InChIInChI=1S/C16H16N2O3S/c1-9-15(10(2)21-18-9)16(20)17-7-13(19)12-8-22-14-6-4-3-5-11(12)14/h3-6,8,13,19H,7H2,1-2H3,(H,17,20)/t13-/m1/s1
InChIKeyXYADYHTWHUSTFO-CYBMUJFWSA-N
XLogP2.97
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]furan-2-carboxamide
CID 100724264
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2,6-difluorobenzamide
CID 100724458
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]benzamide
CID 100724295
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-methylpropanamide
CID 121179337
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1-methyltriazole-4-carboxamide
CID 100725217
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-chloro-6-fluorobenzamide
CID 100724722
N-[(2R)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-1,3-benzothiazole-2-carboxamide
CID 100724754
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-phenoxybenzamide
CID 121179463
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3-(dimethylamino)benzamide
CID 91630827
[2-[[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]amino]-2-oxoethyl] acetate
CID 91630866
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-2-thiophen-3-ylacetamide
CID 121179488
N-[2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-4-phenyloxane-4-carboxamide
CID 121179455

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The IUPAC name of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 100725505) is N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The canonical SMILES for N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)NC[C@@H](O)c1csc2ccccc12.
What is the InChIKey of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
The InChIKey is XYADYHTWHUSTFO-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H16N2O3S/c1-9-15(10(2)21-18-9)16(20)17-7-13(19)12-8-22-14-6-4-3-5-11(12)14/h3-6,8,13,19H,7H2,1-2H3,(H,17,20)/t13-/m1/s1.
What are the key properties of N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?
N-[(2S)-2-(1-benzothiophen-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 316.38 g/mol, XLogP of 2.97, 4 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-3-yl)-2-hydroxyethyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 100725505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).