5-[2-(3-chloro-5-methyl-4-propoxyphenyl)propan-2-yl]-2-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]benzamide

C25H29ClN2O6S — CID 155702044

IUPAC5-[2-(3-chloro-5-methyl-4-propoxyphenyl)propan-2-yl]-2-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]benzamide
SMILESCCCOc1c(C)cc(C(C)(C)c2ccc(OCc3ocnc3S(C)(=O)=O)c(C(N)=O)c2)cc1Cl
InChIInChI=1S/C25H29ClN2O6S/c1-6-9-32-22-15(2)10-17(12-19(22)26)25(3,4)16-7-8-20(18(11-16)23(27)29)33-13-21-24(28-14-34-21)35(5,30)31/h7-8,10-12,14H,6,9,13H2,1-5H3,(H2,27,29)
InChIKeyFETRUWBREZIDQO-UHFFFAOYSA-N
MW521.04 g/mol
LogP4.83
Rot. Bonds10

About 5-[2-(3-chloro-5-methyl-4-propoxyphenyl)propan-2-yl]-2-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]benzamide

5-[2-(3-chloro-5-methyl-4-propoxyphenyl)propan-2-yl]-2-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]benzamide (PubChem CID 155702044) has the molecular formula C25H29ClN2O6S and a molecular weight of 521.04 g/mol. Its IUPAC name is 5-[2-(3-chloro-5-methyl-4-propoxyphenyl)propan-2-yl]-2-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]benzamide.

Molecular Properties

Compound Name5-[2-(3-chloro-5-methyl-4-propoxyphenyl)propan-2-yl]-2-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]benzamide
PubChem CID155702044
Molecular FormulaC25H29ClN2O6S
Molecular Weight521.04 g/mol
Exact Mass520.14
IUPAC Name5-[2-(3-chloro-5-methyl-4-propoxyphenyl)propan-2-yl]-2-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]benzamide
SMILESCCCOc1c(C)cc(C(C)(C)c2ccc(OCc3ocnc3S(C)(=O)=O)c(C(N)=O)c2)cc1Cl
InChIInChI=1S/C25H29ClN2O6S/c1-6-9-32-22-15(2)10-17(12-19(22)26)25(3,4)16-7-8-20(18(11-16)23(27)29)33-13-21-24(28-14-34-21)35(5,30)31/h7-8,10-12,14H,6,9,13H2,1-5H3,(H2,27,29)
InChIKeyFETRUWBREZIDQO-UHFFFAOYSA-N
XLogP4.83
TPSA121.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.04
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-chloro-5-methyl-4-propoxyphenyl)propan-2-yl]-2-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]benzamide?
The IUPAC name of 5-[2-(3-chloro-5-methyl-4-propoxyphenyl)propan-2-yl]-2-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]benzamide (CID 155702044) is 5-[2-(3-chloro-5-methyl-4-propoxyphenyl)propan-2-yl]-2-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]benzamide.
What is the SMILES notation for 5-[2-(3-chloro-5-methyl-4-propoxyphenyl)propan-2-yl]-2-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]benzamide?
The canonical SMILES for 5-[2-(3-chloro-5-methyl-4-propoxyphenyl)propan-2-yl]-2-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]benzamide is CCCOc1c(C)cc(C(C)(C)c2ccc(OCc3ocnc3S(C)(=O)=O)c(C(N)=O)c2)cc1Cl.
What is the InChIKey of 5-[2-(3-chloro-5-methyl-4-propoxyphenyl)propan-2-yl]-2-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]benzamide?
The InChIKey is FETRUWBREZIDQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN2O6S/c1-6-9-32-22-15(2)10-17(12-19(22)26)25(3,4)16-7-8-20(18(11-16)23(27)29)33-13-21-24(28-14-34-21)35(5,30)31/h7-8,10-12,14H,6,9,13H2,1-5H3,(H2,27,29).
What are the key properties of 5-[2-(3-chloro-5-methyl-4-propoxyphenyl)propan-2-yl]-2-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]benzamide?
5-[2-(3-chloro-5-methyl-4-propoxyphenyl)propan-2-yl]-2-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]benzamide has a molecular weight of 521.04 g/mol, XLogP of 4.83, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-chloro-5-methyl-4-propoxyphenyl)propan-2-yl]-2-[(4-methylsulfonyl-1,3-oxazol-5-yl)methoxy]benzamide is sourced from PubChem (CID 155702044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).