4-[[(S)-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfinyl]methyl]benzonitrile

C17H14N2O2S2 — CID 97002498

IUPAC4-[[(S)-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfinyl]methyl]benzonitrile
SMILESCc1oc(-c2ccsc2)nc1C[S@@](=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C17H14N2O2S2/c1-12-16(19-17(21-12)15-6-7-22-9-15)11-23(20)10-14-4-2-13(8-18)3-5-14/h2-7,9H,10-11H2,1H3/t23-/m0/s1
InChIKeyZEWNJQLCAIKEIK-QHCPKHFHSA-N
MW342.45 g/mol
LogP4.03
Rot. Bonds5

About 4-[[(S)-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfinyl]methyl]benzonitrile

4-[[(S)-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfinyl]methyl]benzonitrile (PubChem CID 97002498) has the molecular formula C17H14N2O2S2 and a molecular weight of 342.45 g/mol. Its IUPAC name is 4-[[(S)-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfinyl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[(S)-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfinyl]methyl]benzonitrile
PubChem CID97002498
Molecular FormulaC17H14N2O2S2
Molecular Weight342.45 g/mol
Exact Mass342.05
IUPAC Name4-[[(S)-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfinyl]methyl]benzonitrile
SMILESCc1oc(-c2ccsc2)nc1C[S@@](=O)Cc1ccc(C#N)cc1
InChIInChI=1S/C17H14N2O2S2/c1-12-16(19-17(21-12)15-6-7-22-9-15)11-23(20)10-14-4-2-13(8-18)3-5-14/h2-7,9H,10-11H2,1H3/t23-/m0/s1
InChIKeyZEWNJQLCAIKEIK-QHCPKHFHSA-N
XLogP4.03
TPSA66.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-dimethyl-2-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfinylmethyl]-1,3-oxazole
CID 75519913
N-[(4-cyanophenyl)methyl]-N-propyl-3-(5-thiophen-3-yl-1,3,4-oxadiazol-2-yl)propanamide
CID 55594478
1-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]piperidin-4-ol
CID 110923157
(1S)-N-methyl-N-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]-1-thiophen-2-ylethanamine
CID 25491748
5-methyl-2-thiophen-3-yl-4-(triazol-1-ylmethyl)-1,3-oxazole
CID 86816468
N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]-1-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methanamine
CID 29028159
2-[[2-[4-(bromomethyl)phenyl]-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-fluoroacetamide
CID 121350678
1-(4-bromo-3-methylphenyl)-3-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methylsulfinyl]propan-2-one
CID 161121500
4-[2-[2-(4-methoxyphenyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]benzonitrile
CID 54399671
N-[1-amino-2-methyl-1-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methoxyimino]propan-2-yl]acetamide
CID 72691659
N-[(4-fluorophenyl)methyl]-N-[(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methyl]oxan-4-amine
CID 126800943
2-[(R)-[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methylsulfinyl]-N-[(4-fluorophenyl)methyl]acetamide
CID 92662652

Frequently Asked Questions

What is the IUPAC name of 4-[[(S)-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfinyl]methyl]benzonitrile?
The IUPAC name of 4-[[(S)-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfinyl]methyl]benzonitrile (CID 97002498) is 4-[[(S)-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfinyl]methyl]benzonitrile.
What is the SMILES notation for 4-[[(S)-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfinyl]methyl]benzonitrile?
The canonical SMILES for 4-[[(S)-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfinyl]methyl]benzonitrile is Cc1oc(-c2ccsc2)nc1C[S@@](=O)Cc1ccc(C#N)cc1.
What is the InChIKey of 4-[[(S)-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfinyl]methyl]benzonitrile?
The InChIKey is ZEWNJQLCAIKEIK-QHCPKHFHSA-N. The full InChI is InChI=1S/C17H14N2O2S2/c1-12-16(19-17(21-12)15-6-7-22-9-15)11-23(20)10-14-4-2-13(8-18)3-5-14/h2-7,9H,10-11H2,1H3/t23-/m0/s1.
What are the key properties of 4-[[(S)-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfinyl]methyl]benzonitrile?
4-[[(S)-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfinyl]methyl]benzonitrile has a molecular weight of 342.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(S)-(5-methyl-2-thiophen-3-yl-1,3-oxazol-4-yl)methylsulfinyl]methyl]benzonitrile is sourced from PubChem (CID 97002498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).