5-methyl-4-[1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]imidazol-2-yl]-2-thiophen-2-yl-1,3-oxazole

C19H21N3O2S — CID 96581036

IUPAC5-methyl-4-[1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]imidazol-2-yl]-2-thiophen-2-yl-1,3-oxazole
SMILESCc1oc(-c2cccs2)nc1-c1nccn1[C@@H]1COC2(CCCC2)C1
InChIInChI=1S/C19H21N3O2S/c1-13-16(21-18(24-13)15-5-4-10-25-15)17-20-8-9-22(17)14-11-19(23-12-14)6-2-3-7-19/h4-5,8-10,14H,2-3,6-7,11-12H2,1H3/t14-/m0/s1
InChIKeyQUJFUAIESQOKBE-AWEZNQCLSA-N
MW355.46 g/mol
LogP4.85
Rot. Bonds3

About 5-methyl-4-[1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]imidazol-2-yl]-2-thiophen-2-yl-1,3-oxazole

5-methyl-4-[1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]imidazol-2-yl]-2-thiophen-2-yl-1,3-oxazole (PubChem CID 96581036) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 5-methyl-4-[1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]imidazol-2-yl]-2-thiophen-2-yl-1,3-oxazole.

Molecular Properties

Compound Name5-methyl-4-[1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]imidazol-2-yl]-2-thiophen-2-yl-1,3-oxazole
PubChem CID96581036
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name5-methyl-4-[1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]imidazol-2-yl]-2-thiophen-2-yl-1,3-oxazole
SMILESCc1oc(-c2cccs2)nc1-c1nccn1[C@@H]1COC2(CCCC2)C1
InChIInChI=1S/C19H21N3O2S/c1-13-16(21-18(24-13)15-5-4-10-25-15)17-20-8-9-22(17)14-11-19(23-12-14)6-2-3-7-19/h4-5,8-10,14H,2-3,6-7,11-12H2,1H3/t14-/m0/s1
InChIKeyQUJFUAIESQOKBE-AWEZNQCLSA-N
XLogP4.85
TPSA53.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]imidazol-2-yl]-2-thiophen-2-yl-1,3-oxazole?
The IUPAC name of 5-methyl-4-[1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]imidazol-2-yl]-2-thiophen-2-yl-1,3-oxazole (CID 96581036) is 5-methyl-4-[1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]imidazol-2-yl]-2-thiophen-2-yl-1,3-oxazole.
What is the SMILES notation for 5-methyl-4-[1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]imidazol-2-yl]-2-thiophen-2-yl-1,3-oxazole?
The canonical SMILES for 5-methyl-4-[1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]imidazol-2-yl]-2-thiophen-2-yl-1,3-oxazole is Cc1oc(-c2cccs2)nc1-c1nccn1[C@@H]1COC2(CCCC2)C1.
What is the InChIKey of 5-methyl-4-[1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]imidazol-2-yl]-2-thiophen-2-yl-1,3-oxazole?
The InChIKey is QUJFUAIESQOKBE-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-13-16(21-18(24-13)15-5-4-10-25-15)17-20-8-9-22(17)14-11-19(23-12-14)6-2-3-7-19/h4-5,8-10,14H,2-3,6-7,11-12H2,1H3/t14-/m0/s1.
What are the key properties of 5-methyl-4-[1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]imidazol-2-yl]-2-thiophen-2-yl-1,3-oxazole?
5-methyl-4-[1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]imidazol-2-yl]-2-thiophen-2-yl-1,3-oxazole has a molecular weight of 355.46 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[1-[(3S)-1-oxaspiro[4.4]nonan-3-yl]imidazol-2-yl]-2-thiophen-2-yl-1,3-oxazole is sourced from PubChem (CID 96581036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).