5-(2,2-dimethylpropyl)-2-[(2-methyl-3H-pyrrol-4-yl)sulfanylmethyl]-1,3-oxazole;ethane

C16H26N2OS — CID 142070046

IUPAC5-(2,2-dimethylpropyl)-2-[(2-methyl-3H-pyrrol-4-yl)sulfanylmethyl]-1,3-oxazole;ethane
SMILESCC.CC1=NC=C(SCc2ncc(CC(C)(C)C)o2)C1
InChIInChI=1S/C14H20N2OS.C2H6/c1-10-5-12(8-15-10)18-9-13-16-7-11(17-13)6-14(2,3)4;1-2/h7-8H,5-6,9H2,1-4H3;1-2H3
InChIKeyPKNJCWWPQFICNO-UHFFFAOYSA-N
MW294.46 g/mol
LogP5.23
Rot. Bonds4

About 5-(2,2-dimethylpropyl)-2-[(2-methyl-3H-pyrrol-4-yl)sulfanylmethyl]-1,3-oxazole;ethane

5-(2,2-dimethylpropyl)-2-[(2-methyl-3H-pyrrol-4-yl)sulfanylmethyl]-1,3-oxazole;ethane (PubChem CID 142070046) has the molecular formula C16H26N2OS and a molecular weight of 294.46 g/mol. Its IUPAC name is 5-(2,2-dimethylpropyl)-2-[(2-methyl-3H-pyrrol-4-yl)sulfanylmethyl]-1,3-oxazole;ethane.

Molecular Properties

Compound Name5-(2,2-dimethylpropyl)-2-[(2-methyl-3H-pyrrol-4-yl)sulfanylmethyl]-1,3-oxazole;ethane
PubChem CID142070046
Molecular FormulaC16H26N2OS
Molecular Weight294.46 g/mol
Exact Mass294.18
IUPAC Name5-(2,2-dimethylpropyl)-2-[(2-methyl-3H-pyrrol-4-yl)sulfanylmethyl]-1,3-oxazole;ethane
SMILESCC.CC1=NC=C(SCc2ncc(CC(C)(C)C)o2)C1
InChIInChI=1S/C14H20N2OS.C2H6/c1-10-5-12(8-15-10)18-9-13-16-7-11(17-13)6-14(2,3)4;1-2/h7-8H,5-6,9H2,1-4H3;1-2H3
InChIKeyPKNJCWWPQFICNO-UHFFFAOYSA-N
XLogP5.23
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.46
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-tert-butyl-5-(2,2-dimethylpropyl)-1,3-oxazole
CID 118391801
2-[2-(2,2-dimethylpropyl)-1,3-oxazol-5-yl]acetic acid
CID 115087051
N-[5-[[5-(2,2-dimethylpropyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]-2-(3-hydroxyphenyl)acetamide
CID 22970953
3-[5-(2,2-dimethylpropyl)-1,3-oxazol-2-yl]-N-propan-2-ylpropan-1-amine
CID 65187329
2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-4-methylaniline
CID 79142892
2-[(4,5-dimethoxy-2-methylphenyl)sulfanylmethyl]-5-ethyl-1,3-oxazole
CID 71870832
5-[(5-ethyl-1,3-oxazol-2-yl)methylsulfanyl]-N-(2-methylpropyl)-1,3-thiazol-2-amine
CID 22971176
3-(carbamothioylamino)-N-[5-[[5-(2,2-dimethylpropyl)-1,3-oxazol-2-yl]methylsulfanyl]-1,3-thiazol-2-yl]benzamide
CID 22971438
2-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-6-methylpyrimidin-4-amine
CID 47165892
2-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299071
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-2-methylpropan-2-amine
CID 65184221
2-(2,2-dimethylpropyl)-5-methylfuran
CID 23568486

Frequently Asked Questions

What is the IUPAC name of 5-(2,2-dimethylpropyl)-2-[(2-methyl-3H-pyrrol-4-yl)sulfanylmethyl]-1,3-oxazole;ethane?
The IUPAC name of 5-(2,2-dimethylpropyl)-2-[(2-methyl-3H-pyrrol-4-yl)sulfanylmethyl]-1,3-oxazole;ethane (CID 142070046) is 5-(2,2-dimethylpropyl)-2-[(2-methyl-3H-pyrrol-4-yl)sulfanylmethyl]-1,3-oxazole;ethane.
What is the SMILES notation for 5-(2,2-dimethylpropyl)-2-[(2-methyl-3H-pyrrol-4-yl)sulfanylmethyl]-1,3-oxazole;ethane?
The canonical SMILES for 5-(2,2-dimethylpropyl)-2-[(2-methyl-3H-pyrrol-4-yl)sulfanylmethyl]-1,3-oxazole;ethane is CC.CC1=NC=C(SCc2ncc(CC(C)(C)C)o2)C1.
What is the InChIKey of 5-(2,2-dimethylpropyl)-2-[(2-methyl-3H-pyrrol-4-yl)sulfanylmethyl]-1,3-oxazole;ethane?
The InChIKey is PKNJCWWPQFICNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS.C2H6/c1-10-5-12(8-15-10)18-9-13-16-7-11(17-13)6-14(2,3)4;1-2/h7-8H,5-6,9H2,1-4H3;1-2H3.
What are the key properties of 5-(2,2-dimethylpropyl)-2-[(2-methyl-3H-pyrrol-4-yl)sulfanylmethyl]-1,3-oxazole;ethane?
5-(2,2-dimethylpropyl)-2-[(2-methyl-3H-pyrrol-4-yl)sulfanylmethyl]-1,3-oxazole;ethane has a molecular weight of 294.46 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,2-dimethylpropyl)-2-[(2-methyl-3H-pyrrol-4-yl)sulfanylmethyl]-1,3-oxazole;ethane is sourced from PubChem (CID 142070046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).