N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-N-hydroxyformamide

C16H16N2O5S2 — CID 10110313

IUPACN-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-N-hydroxyformamide
SMILESCc1cc([C@@H](CS(=O)(=O)Cc2ccc3sccc3c2)N(O)C=O)no1
InChIInChI=1S/C16H16N2O5S2/c1-11-6-14(17-23-11)15(18(20)10-19)9-25(21,22)8-12-2-3-16-13(7-12)4-5-24-16/h2-7,10,15,20H,8-9H2,1H3/t15-/m1/s1
InChIKeyCYHUKPUEIFVXAO-OAHLLOKOSA-N
MW380.45 g/mol
LogP2.70
Rot. Bonds7

About N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-N-hydroxyformamide

N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-N-hydroxyformamide (PubChem CID 10110313) has the molecular formula C16H16N2O5S2 and a molecular weight of 380.45 g/mol. Its IUPAC name is N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-N-hydroxyformamide
PubChem CID10110313
Molecular FormulaC16H16N2O5S2
Molecular Weight380.45 g/mol
Exact Mass380.05
IUPAC NameN-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-N-hydroxyformamide
SMILESCc1cc([C@@H](CS(=O)(=O)Cc2ccc3sccc3c2)N(O)C=O)no1
InChIInChI=1S/C16H16N2O5S2/c1-11-6-14(17-23-11)15(18(20)10-19)9-25(21,22)8-12-2-3-16-13(7-12)4-5-24-16/h2-7,10,15,20H,8-9H2,1H3/t15-/m1/s1
InChIKeyCYHUKPUEIFVXAO-OAHLLOKOSA-N
XLogP2.70
TPSA100.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(3-methylthiophen-2-yl)ethyl]-N-hydroxyformamide
CID 10135329
N-[(2S)-1-(1-benzothiophen-5-ylmethylsulfonyl)-4,4-dimethylpentan-2-yl]-N-hydroxyformamide
CID 10109667
N-[1-(1-benzothiophen-5-ylmethylsulfonyl)-3-methylbutyl]-N-hydroxyformamide
CID 87987136
N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfinyl)-1-(1-butyl-5-methylpyrazol-3-yl)ethyl]-N-hydroxyformamide
CID 142097833
N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]hydroxylamine;[[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(4-methoxyphenyl)ethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino] tert-butyl carbonate
CID 87986866
5-[[[methyl(propan-2-yl)sulfamoyl]amino]methyl]-1-benzothiophene
CID 131900878
(2R)-2-[1-benzothiophen-5-ylmethylsulfonyl-[2-(2-methoxyethoxy)ethyl]amino]-N-hydroxypropanamide
CID 163552363
N-(5-methyl-1,2-oxazol-3-yl)-2-[methyl-[1-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)ethyl]amino]acetamide
CID 71985268
tert-butyl N-[(2S)-1-(1-benzothiophen-5-yl)propan-2-yl]-N-methylcarbamate
CID 168763872
2-(1-benzothiophen-5-ylmethyl)guanidine;hydrobromide
CID 166213854
1-[2-(1-benzothiophen-5-yl)ethoxy]-N-methylpropan-2-amine
CID 141030590
N-[(1R)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]methanesulfonamide
CID 126987427

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-N-hydroxyformamide?
The IUPAC name of N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-N-hydroxyformamide (CID 10110313) is N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-N-hydroxyformamide?
The canonical SMILES for N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-N-hydroxyformamide is Cc1cc([C@@H](CS(=O)(=O)Cc2ccc3sccc3c2)N(O)C=O)no1.
What is the InChIKey of N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-N-hydroxyformamide?
The InChIKey is CYHUKPUEIFVXAO-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16N2O5S2/c1-11-6-14(17-23-11)15(18(20)10-19)9-25(21,22)8-12-2-3-16-13(7-12)4-5-24-16/h2-7,10,15,20H,8-9H2,1H3/t15-/m1/s1.
What are the key properties of N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-N-hydroxyformamide?
N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-N-hydroxyformamide has a molecular weight of 380.45 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-(1-benzothiophen-5-ylmethylsulfonyl)-1-(5-methyl-1,2-oxazol-3-yl)ethyl]-N-hydroxyformamide is sourced from PubChem (CID 10110313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).