3-methyl-1-[3-[1-(2-methyl-1,3-oxazol-5-yl)cyclopentyl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one

C23H32N2O6S — CID 58201708

IUPAC3-methyl-1-[3-[1-(2-methyl-1,3-oxazol-5-yl)cyclopentyl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one
SMILESCc1ncc(C2(c3cc(CC(=O)C(C)(C)S(=O)(=O)CC4CCOCC4)on3)CCCC2)o1
InChIInChI=1S/C23H32N2O6S/c1-16-24-14-21(30-16)23(8-4-5-9-23)19-12-18(31-25-19)13-20(26)22(2,3)32(27,28)15-17-6-10-29-11-7-17/h12,14,17H,4-11,13,15H2,1-3H3
InChIKeyKZKQMFSKCWSRCB-UHFFFAOYSA-N
MW464.58 g/mol
LogP3.56
Rot. Bonds8

About 3-methyl-1-[3-[1-(2-methyl-1,3-oxazol-5-yl)cyclopentyl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one

3-methyl-1-[3-[1-(2-methyl-1,3-oxazol-5-yl)cyclopentyl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one (PubChem CID 58201708) has the molecular formula C23H32N2O6S and a molecular weight of 464.58 g/mol. Its IUPAC name is 3-methyl-1-[3-[1-(2-methyl-1,3-oxazol-5-yl)cyclopentyl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one.

Molecular Properties

Compound Name3-methyl-1-[3-[1-(2-methyl-1,3-oxazol-5-yl)cyclopentyl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one
PubChem CID58201708
Molecular FormulaC23H32N2O6S
Molecular Weight464.58 g/mol
Exact Mass464.20
IUPAC Name3-methyl-1-[3-[1-(2-methyl-1,3-oxazol-5-yl)cyclopentyl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one
SMILESCc1ncc(C2(c3cc(CC(=O)C(C)(C)S(=O)(=O)CC4CCOCC4)on3)CCCC2)o1
InChIInChI=1S/C23H32N2O6S/c1-16-24-14-21(30-16)23(8-4-5-9-23)19-12-18(31-25-19)13-20(26)22(2,3)32(27,28)15-17-6-10-29-11-7-17/h12,14,17H,4-11,13,15H2,1-3H3
InChIKeyKZKQMFSKCWSRCB-UHFFFAOYSA-N
XLogP3.56
TPSA112.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.58
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-[1-(2-methyl-1,3-oxazol-5-yl)cyclopentyl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one?
The IUPAC name of 3-methyl-1-[3-[1-(2-methyl-1,3-oxazol-5-yl)cyclopentyl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one (CID 58201708) is 3-methyl-1-[3-[1-(2-methyl-1,3-oxazol-5-yl)cyclopentyl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one.
What is the SMILES notation for 3-methyl-1-[3-[1-(2-methyl-1,3-oxazol-5-yl)cyclopentyl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one?
The canonical SMILES for 3-methyl-1-[3-[1-(2-methyl-1,3-oxazol-5-yl)cyclopentyl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one is Cc1ncc(C2(c3cc(CC(=O)C(C)(C)S(=O)(=O)CC4CCOCC4)on3)CCCC2)o1.
What is the InChIKey of 3-methyl-1-[3-[1-(2-methyl-1,3-oxazol-5-yl)cyclopentyl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one?
The InChIKey is KZKQMFSKCWSRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O6S/c1-16-24-14-21(30-16)23(8-4-5-9-23)19-12-18(31-25-19)13-20(26)22(2,3)32(27,28)15-17-6-10-29-11-7-17/h12,14,17H,4-11,13,15H2,1-3H3.
What are the key properties of 3-methyl-1-[3-[1-(2-methyl-1,3-oxazol-5-yl)cyclopentyl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one?
3-methyl-1-[3-[1-(2-methyl-1,3-oxazol-5-yl)cyclopentyl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one has a molecular weight of 464.58 g/mol, XLogP of 3.56, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-[1-(2-methyl-1,3-oxazol-5-yl)cyclopentyl]-1,2-oxazol-5-yl]-3-(oxan-4-ylmethylsulfonyl)butan-2-one is sourced from PubChem (CID 58201708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).