N-[2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]-5-(4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide

C28H28N2O3S — CID 171703768

IUPACN-[2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]-5-(4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCc1cc(C)cc(CSc2ccccc2NC(=O)c2cc(-c3ccc(OC(C)C)cc3)on2)c1
InChIInChI=1S/C28H28N2O3S/c1-18(2)32-23-11-9-22(10-12-23)26-16-25(30-33-26)28(31)29-24-7-5-6-8-27(24)34-17-21-14-19(3)13-20(4)15-21/h5-16,18H,17H2,1-4H3,(H,29,31)
InChIKeyDUZXYSVKDPHJJW-UHFFFAOYSA-N
MW472.61 g/mol
LogP7.29
Rot. Bonds8

About N-[2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]-5-(4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide

N-[2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]-5-(4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide (PubChem CID 171703768) has the molecular formula C28H28N2O3S and a molecular weight of 472.61 g/mol. Its IUPAC name is N-[2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]-5-(4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]-5-(4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide
PubChem CID171703768
Molecular FormulaC28H28N2O3S
Molecular Weight472.61 g/mol
Exact Mass472.18
IUPAC NameN-[2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]-5-(4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide
SMILESCc1cc(C)cc(CSc2ccccc2NC(=O)c2cc(-c3ccc(OC(C)C)cc3)on2)c1
InChIInChI=1S/C28H28N2O3S/c1-18(2)32-23-11-9-22(10-12-23)26-16-25(30-33-26)28(31)29-24-7-5-6-8-27(24)34-17-21-14-19(3)13-20(4)15-21/h5-16,18H,17H2,1-4H3,(H,29,31)
InChIKeyDUZXYSVKDPHJJW-UHFFFAOYSA-N
XLogP7.29
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[4-[(2-methylphenyl)methoxy]phenyl]-N-[2-[(2-methylphenyl)methylsulfanyl]phenyl]-1,2-oxazole-3-carboxamide
CID 171703762
5-(4-methylphenyl)-N-(2-methylsulfanylphenyl)-1,2-oxazole-3-carboxamide
CID 1252354
N-(5-methyl-1,2-oxazol-3-yl)-5-(4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide
CID 52904581
N-[(2-chlorophenyl)methyl]-5-(4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide
CID 52904542
5-(3,4-dimethylphenyl)-N-(2-ethylsulfanylphenyl)-1,2-oxazole-3-carboxamide
CID 155943086
N-(4-butylphenyl)-5-(4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide
CID 52904535
N-[2-[(2-fluorophenyl)methylsulfanyl]phenyl]-5-naphthalen-2-yl-1,2-oxazole-3-carboxamide
CID 171703886
N-[2-[(4-fluorophenyl)methylsulfanyl]phenyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-1,2-oxazole-3-carboxamide
CID 171703739
5-(4-propan-2-yloxyphenyl)-N-(1,3-thiazol-2-yl)-1,2-oxazole-3-carboxamide
CID 52904574
5-(4-propan-2-yloxyphenyl)-N-[3-(trifluoromethyl)phenyl]-1,2-oxazole-3-carboxamide
CID 52904562
N-[2-(4-methoxyphenyl)ethyl]-5-(4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide
CID 52904543
5-methyl-N-(2-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide
CID 38999572

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]-5-(4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]-5-(4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide (CID 171703768) is N-[2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]-5-(4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]-5-(4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]-5-(4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide is Cc1cc(C)cc(CSc2ccccc2NC(=O)c2cc(-c3ccc(OC(C)C)cc3)on2)c1.
What is the InChIKey of N-[2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]-5-(4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide?
The InChIKey is DUZXYSVKDPHJJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N2O3S/c1-18(2)32-23-11-9-22(10-12-23)26-16-25(30-33-26)28(31)29-24-7-5-6-8-27(24)34-17-21-14-19(3)13-20(4)15-21/h5-16,18H,17H2,1-4H3,(H,29,31).
What are the key properties of N-[2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]-5-(4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide?
N-[2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]-5-(4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide has a molecular weight of 472.61 g/mol, XLogP of 7.29, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3,5-dimethylphenyl)methylsulfanyl]phenyl]-5-(4-propan-2-yloxyphenyl)-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 171703768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).