3-[(4-chlorophenyl)sulfanylmethyl]-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide

C18H22ClN3O3S — CID 16682028

IUPAC3-[(4-chlorophenyl)sulfanylmethyl]-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide
SMILESCC(C)NC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NC(C)C
InChIInChI=1S/C18H22ClN3O3S/c1-10(2)20-17(23)15-14(9-26-13-7-5-12(19)6-8-13)22-25-16(15)18(24)21-11(3)4/h5-8,10-11H,9H2,1-4H3,(H,20,23)(H,21,24)
InChIKeyWOODTHRTMANEJS-UHFFFAOYSA-N
MW395.91 g/mol
LogP3.90
Rot. Bonds7

About 3-[(4-chlorophenyl)sulfanylmethyl]-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide

3-[(4-chlorophenyl)sulfanylmethyl]-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide (PubChem CID 16682028) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)sulfanylmethyl]-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide.

Molecular Properties

Compound Name3-[(4-chlorophenyl)sulfanylmethyl]-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide
PubChem CID16682028
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name3-[(4-chlorophenyl)sulfanylmethyl]-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide
SMILESCC(C)NC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NC(C)C
InChIInChI=1S/C18H22ClN3O3S/c1-10(2)20-17(23)15-14(9-26-13-7-5-12(19)6-8-13)22-25-16(15)18(24)21-11(3)4/h5-8,10-11H,9H2,1-4H3,(H,20,23)(H,21,24)
InChIKeyWOODTHRTMANEJS-UHFFFAOYSA-N
XLogP3.90
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide?
The IUPAC name of 3-[(4-chlorophenyl)sulfanylmethyl]-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide (CID 16682028) is 3-[(4-chlorophenyl)sulfanylmethyl]-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide.
What is the SMILES notation for 3-[(4-chlorophenyl)sulfanylmethyl]-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide?
The canonical SMILES for 3-[(4-chlorophenyl)sulfanylmethyl]-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide is CC(C)NC(=O)c1onc(CSc2ccc(Cl)cc2)c1C(=O)NC(C)C.
What is the InChIKey of 3-[(4-chlorophenyl)sulfanylmethyl]-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide?
The InChIKey is WOODTHRTMANEJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-10(2)20-17(23)15-14(9-26-13-7-5-12(19)6-8-13)22-25-16(15)18(24)21-11(3)4/h5-8,10-11H,9H2,1-4H3,(H,20,23)(H,21,24).
What are the key properties of 3-[(4-chlorophenyl)sulfanylmethyl]-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide?
3-[(4-chlorophenyl)sulfanylmethyl]-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide has a molecular weight of 395.91 g/mol, XLogP of 3.90, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)sulfanylmethyl]-4-N,5-N-di(propan-2-yl)-1,2-oxazole-4,5-dicarboxamide is sourced from PubChem (CID 16682028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).