(2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide

C28H30N2O6S2 — CID 88972975

IUPAC(2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide
SMILESCC(=O)c1cccc(Oc2cnc(NC(=O)[C@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1
InChIInChI=1S/C28H30N2O6S2/c1-18(31)21-3-2-4-22(16-21)36-26-17-29-28(37-26)30-27(32)25(15-19-11-13-35-14-12-19)20-5-7-23(8-6-20)38(33,34)24-9-10-24/h2-8,16-17,19,24-25H,9-15H2,1H3,(H,29,30,32)/t25-/m1/s1
InChIKeyPUBZBLZSFJRXCR-RUZDIDTESA-N
MW554.69 g/mol
LogP5.61
Rot. Bonds10

About (2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide

(2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide (PubChem CID 88972975) has the molecular formula C28H30N2O6S2 and a molecular weight of 554.69 g/mol. Its IUPAC name is (2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide
PubChem CID88972975
Molecular FormulaC28H30N2O6S2
Molecular Weight554.69 g/mol
Exact Mass554.15
IUPAC Name(2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide
SMILESCC(=O)c1cccc(Oc2cnc(NC(=O)[C@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1
InChIInChI=1S/C28H30N2O6S2/c1-18(31)21-3-2-4-22(16-21)36-26-17-29-28(37-26)30-27(32)25(15-19-11-13-35-14-12-19)20-5-7-23(8-6-20)38(33,34)24-9-10-24/h2-8,16-17,19,24-25H,9-15H2,1H3,(H,29,30,32)/t25-/m1/s1
InChIKeyPUBZBLZSFJRXCR-RUZDIDTESA-N
XLogP5.61
TPSA111.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.69
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)-N-[5-[3-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]propanamide
CID 24780394
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24906075
3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 123410116
(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)butan-2-one;3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 157259295
ethyl 3-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-[(3S)-oxolan-3-yl]oxyacetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 88861633
(2R)-N-[5-(3-cyanophenoxy)-1,3-thiazol-2-yl]-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanamide
CID 24780113
2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 86669564
(2R)-N-[5-[3-(azetidine-1-carbonyl)phenoxy]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfinylphenyl)-3-(oxan-4-yl)propanamide
CID 143606191
methyl 5-[[2-[[(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-5-yl]oxy]pyridine-3-carboxylate
CID 24780111
N-[5-(4-cyanophenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)acetamide
CID 56592624
2-(4-cyclopropylsulfonylphenyl)-N-[5-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 87076050
methyl 4-[[2-[[2-(4-cyclopropylsulfonylphenyl)-2-(3-fluorophenoxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]benzoate
CID 87075967

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide?
The IUPAC name of (2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide (CID 88972975) is (2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide.
What is the SMILES notation for (2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide?
The canonical SMILES for (2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide is CC(=O)c1cccc(Oc2cnc(NC(=O)[C@H](CC3CCOCC3)c3ccc(S(=O)(=O)C4CC4)cc3)s2)c1.
What is the InChIKey of (2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide?
The InChIKey is PUBZBLZSFJRXCR-RUZDIDTESA-N. The full InChI is InChI=1S/C28H30N2O6S2/c1-18(31)21-3-2-4-22(16-21)36-26-17-29-28(37-26)30-27(32)25(15-19-11-13-35-14-12-19)20-5-7-23(8-6-20)38(33,34)24-9-10-24/h2-8,16-17,19,24-25H,9-15H2,1H3,(H,29,30,32)/t25-/m1/s1.
What are the key properties of (2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide?
(2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide has a molecular weight of 554.69 g/mol, XLogP of 5.61, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 88972975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).