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

C27H28N6O5S2 — CID 24780394

IUPAC(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)-N-[5-[3-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]propanamide
SMILESO=C(Nc1ncc(Oc2cccc(-c3nn[nH]n3)c2)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C27H28N6O5S2/c34-26(29-27-28-16-24(39-27)38-20-3-1-2-19(15-20)25-30-32-33-31-25)23(14-17-10-12-37-13-11-17)18-4-6-21(7-5-18)40(35,36)22-8-9-22/h1-7,15-17,22-23H,8-14H2,(H,28,29,34)(H,30,31,32,33)/t23-/m1/s1
InChIKeyWREMBWRGYSVJIQ-HSZRJFAPSA-N
MW580.69 g/mol
LogP4.59
Rot. Bonds10

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

(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)-N-[5-[3-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]propanamide (PubChem CID 24780394) has the molecular formula C27H28N6O5S2 and a molecular weight of 580.69 g/mol. Its IUPAC name is (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)-N-[5-[3-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)-N-[5-[3-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]propanamide
PubChem CID24780394
Molecular FormulaC27H28N6O5S2
Molecular Weight580.69 g/mol
Exact Mass580.16
IUPAC Name(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)-N-[5-[3-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]propanamide
SMILESO=C(Nc1ncc(Oc2cccc(-c3nn[nH]n3)c2)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1
InChIInChI=1S/C27H28N6O5S2/c34-26(29-27-28-16-24(39-27)38-20-3-1-2-19(15-20)25-30-32-33-31-25)23(14-17-10-12-37-13-11-17)18-4-6-21(7-5-18)40(35,36)22-8-9-22/h1-7,15-17,22-23H,8-14H2,(H,28,29,34)(H,30,31,32,33)/t23-/m1/s1
InChIKeyWREMBWRGYSVJIQ-HSZRJFAPSA-N
XLogP4.59
TPSA149.05 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.69
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide
CID 88972975
2-(4-cyclopropylsulfonylphenyl)-2-(oxan-4-yloxy)-N-[5-[4-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]acetamide
CID 59610062
(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
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
(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-[4-(1,2-dihydroxyethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 87076050
methyl 5-[[2-[[(2R)-3-cyclopentyl-2-(4-methylsulfonylphenyl)propanoyl]amino]-1,3-thiazol-5-yl]oxy]pyridine-3-carboxylate
CID 24780111
ethyl 4-[4-[2-[[2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]butanoate
CID 56640460

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)-N-[5-[3-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]propanamide?
The IUPAC name of (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)-N-[5-[3-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]propanamide (CID 24780394) is (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)-N-[5-[3-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)-N-[5-[3-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)-N-[5-[3-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]propanamide is O=C(Nc1ncc(Oc2cccc(-c3nn[nH]n3)c2)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)(=O)C2CC2)cc1.
What is the InChIKey of (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)-N-[5-[3-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]propanamide?
The InChIKey is WREMBWRGYSVJIQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C27H28N6O5S2/c34-26(29-27-28-16-24(39-27)38-20-3-1-2-19(15-20)25-30-32-33-31-25)23(14-17-10-12-37-13-11-17)18-4-6-21(7-5-18)40(35,36)22-8-9-22/h1-7,15-17,22-23H,8-14H2,(H,28,29,34)(H,30,31,32,33)/t23-/m1/s1.
What are the key properties of (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)-N-[5-[3-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]propanamide?
(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)-N-[5-[3-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]propanamide has a molecular weight of 580.69 g/mol, XLogP of 4.59, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)-N-[5-[3-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 24780394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).