N-(3-cyanothiolan-3-yl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide

C16H15N3O2S — CID 71984945

IUPACN-(3-cyanothiolan-3-yl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
SMILESN#CC1(NC(=O)Cc2cc(-c3ccccc3)on2)CCSC1
InChIInChI=1S/C16H15N3O2S/c17-10-16(6-7-22-11-16)18-15(20)9-13-8-14(21-19-13)12-4-2-1-3-5-12/h1-5,8H,6-7,9,11H2,(H,18,20)
InChIKeyWCQQYKHECZTAFT-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.40
Rot. Bonds4

About N-(3-cyanothiolan-3-yl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide

N-(3-cyanothiolan-3-yl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide (PubChem CID 71984945) has the molecular formula C16H15N3O2S and a molecular weight of 313.38 g/mol. Its IUPAC name is N-(3-cyanothiolan-3-yl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide.

Molecular Properties

Compound NameN-(3-cyanothiolan-3-yl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
PubChem CID71984945
Molecular FormulaC16H15N3O2S
Molecular Weight313.38 g/mol
Exact Mass313.09
IUPAC NameN-(3-cyanothiolan-3-yl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
SMILESN#CC1(NC(=O)Cc2cc(-c3ccccc3)on2)CCSC1
InChIInChI=1S/C16H15N3O2S/c17-10-16(6-7-22-11-16)18-15(20)9-13-8-14(21-19-13)12-4-2-1-3-5-12/h1-5,8H,6-7,9,11H2,(H,18,20)
InChIKeyWCQQYKHECZTAFT-UHFFFAOYSA-N
XLogP2.40
TPSA78.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(hydroxymethyl)cyclopentyl]-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
CID 110008669
N-[(1-hydroxycycloheptyl)methyl]-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
CID 111538994
N-(3-cyanothiolan-3-yl)-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide
CID 56782424
N-[(3R)-3-cyanothiolan-3-yl]-3-(4-methyl-5-phenyl-1,3-oxazol-2-yl)propanamide
CID 95614706
2-phenyl-N-[(5-phenyl-1,2-oxazol-3-yl)methyl]acetamide
CID 16866545
N-(4-hydroxyphenyl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
CID 155556405
N-butan-2-yl-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
CID 16878276
N-(3-cyanothiolan-3-yl)-1,5-diphenyl-1,2,4-triazole-3-carboxamide
CID 60512430
N-[(1S)-2-hydroxy-1-phenylethyl]-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
CID 110001753
N-[(4-hydroxythian-4-yl)methyl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 111486579
N-(4-cyanothian-4-yl)-2-(2-methoxyphenyl)acetamide
CID 75389910
N-[(2R)-2-hydroxy-3-phenylpropyl]-2-(5-phenyl-1,2-oxazol-3-yl)acetamide
CID 97227511

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanothiolan-3-yl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide?
The IUPAC name of N-(3-cyanothiolan-3-yl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide (CID 71984945) is N-(3-cyanothiolan-3-yl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide.
What is the SMILES notation for N-(3-cyanothiolan-3-yl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide?
The canonical SMILES for N-(3-cyanothiolan-3-yl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide is N#CC1(NC(=O)Cc2cc(-c3ccccc3)on2)CCSC1.
What is the InChIKey of N-(3-cyanothiolan-3-yl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide?
The InChIKey is WCQQYKHECZTAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2S/c17-10-16(6-7-22-11-16)18-15(20)9-13-8-14(21-19-13)12-4-2-1-3-5-12/h1-5,8H,6-7,9,11H2,(H,18,20).
What are the key properties of N-(3-cyanothiolan-3-yl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide?
N-(3-cyanothiolan-3-yl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide has a molecular weight of 313.38 g/mol, XLogP of 2.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanothiolan-3-yl)-2-(5-phenyl-1,2-oxazol-3-yl)acetamide is sourced from PubChem (CID 71984945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).