5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione

C29H37NO7S2 — CID 59331382

IUPAC5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione
SMILESO=C(CCC(=O)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1)c1ncc(COC2CCCCO2)s1
InChIInChI=1S/C29H37NO7S2/c31-26(10-11-27(32)29-30-18-22(38-29)19-37-28-3-1-2-14-36-28)25(17-20-12-15-35-16-13-20)21-4-6-23(7-5-21)39(33,34)24-8-9-24/h4-7,18,20,24-25,28H,1-3,8-17,19H2
InChIKeySHTHCNAHYCPSBE-UHFFFAOYSA-N
MW575.75 g/mol
LogP5.25
Rot. Bonds13

About 5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione

5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione (PubChem CID 59331382) has the molecular formula C29H37NO7S2 and a molecular weight of 575.75 g/mol. Its IUPAC name is 5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione.

Molecular Properties

Compound Name5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione
PubChem CID59331382
Molecular FormulaC29H37NO7S2
Molecular Weight575.75 g/mol
Exact Mass575.20
IUPAC Name5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione
SMILESO=C(CCC(=O)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1)c1ncc(COC2CCCCO2)s1
InChIInChI=1S/C29H37NO7S2/c31-26(10-11-27(32)29-30-18-22(38-29)19-37-28-3-1-2-14-36-28)25(17-20-12-15-35-16-13-20)21-4-6-23(7-5-21)39(33,34)24-8-9-24/h4-7,18,20,24-25,28H,1-3,8-17,19H2
InChIKeySHTHCNAHYCPSBE-UHFFFAOYSA-N
XLogP5.25
TPSA108.86 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.75
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione?
The IUPAC name of 5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione (CID 59331382) is 5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione.
What is the SMILES notation for 5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione?
The canonical SMILES for 5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione is O=C(CCC(=O)C(CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1)c1ncc(COC2CCCCO2)s1.
What is the InChIKey of 5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione?
The InChIKey is SHTHCNAHYCPSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO7S2/c31-26(10-11-27(32)29-30-18-22(38-29)19-37-28-3-1-2-14-36-28)25(17-20-12-15-35-16-13-20)21-4-6-23(7-5-21)39(33,34)24-8-9-24/h4-7,18,20,24-25,28H,1-3,8-17,19H2.
What are the key properties of 5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione?
5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione has a molecular weight of 575.75 g/mol, XLogP of 5.25, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-[5-(oxan-2-yloxymethyl)-1,3-thiazol-2-yl]hexane-1,4-dione is sourced from PubChem (CID 59331382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).