(2R)-N-[5-[3-(azetidine-1-carbonyl)phenoxy]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfinylphenyl)-3-(oxan-4-yl)propanamide

C30H33N3O5S2 — CID 143606191

IUPAC(2R)-N-[5-[3-(azetidine-1-carbonyl)phenoxy]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfinylphenyl)-3-(oxan-4-yl)propanamide
SMILESO=C(Nc1ncc(Oc2cccc(C(=O)N3CCC3)c2)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)C2CC2)cc1
InChIInChI=1S/C30H33N3O5S2/c34-28(26(17-20-11-15-37-16-12-20)21-5-7-24(8-6-21)40(36)25-9-10-25)32-30-31-19-27(39-30)38-23-4-1-3-22(18-23)29(35)33-13-2-14-33/h1,3-8,18-20,25-26H,2,9-17H2,(H,31,32,34)/t26-,40?/m1/s1
InChIKeyLNPOJHPYDNNISK-AYZGCVNQSA-N
MW579.74 g/mol
LogP5.59
Rot. Bonds10

About (2R)-N-[5-[3-(azetidine-1-carbonyl)phenoxy]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfinylphenyl)-3-(oxan-4-yl)propanamide

(2R)-N-[5-[3-(azetidine-1-carbonyl)phenoxy]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfinylphenyl)-3-(oxan-4-yl)propanamide (PubChem CID 143606191) has the molecular formula C30H33N3O5S2 and a molecular weight of 579.74 g/mol. Its IUPAC name is (2R)-N-[5-[3-(azetidine-1-carbonyl)phenoxy]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfinylphenyl)-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-N-[5-[3-(azetidine-1-carbonyl)phenoxy]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfinylphenyl)-3-(oxan-4-yl)propanamide
PubChem CID143606191
Molecular FormulaC30H33N3O5S2
Molecular Weight579.74 g/mol
Exact Mass579.19
IUPAC Name(2R)-N-[5-[3-(azetidine-1-carbonyl)phenoxy]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfinylphenyl)-3-(oxan-4-yl)propanamide
SMILESO=C(Nc1ncc(Oc2cccc(C(=O)N3CCC3)c2)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)C2CC2)cc1
InChIInChI=1S/C30H33N3O5S2/c34-28(26(17-20-11-15-37-16-12-20)21-5-7-24(8-6-21)40(36)25-9-10-25)32-30-31-19-27(39-30)38-23-4-1-3-22(18-23)29(35)33-13-2-14-33/h1,3-8,18-20,25-26H,2,9-17H2,(H,31,32,34)/t26-,40?/m1/s1
InChIKeyLNPOJHPYDNNISK-AYZGCVNQSA-N
XLogP5.59
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
(2R)-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)-N-[5-[3-(2H-tetrazol-5-yl)phenoxy]-1,3-thiazol-2-yl]propanamide
CID 24780394
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
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24906075
4-[[2-[[2-(4-cyclopropylsulfinylphenyl)-2-(2,3-dihydro-1H-inden-1-yloxy)acetyl]amino]-1,3-thiazol-5-yl]oxy]-2-methylbenzoic acid
CID 87134091
2-(4-cyclopropylsulfonylphenyl)-N-[5-[3-(hydroxymethyl)phenoxy]-1,3-thiazol-2-yl]-2-(oxan-4-yloxy)acetamide
CID 86669564
3-[[2-[[3-[[6-(azetidine-1-carbonyl)-3-pyridinyl]oxy]-5-propan-2-yloxybenzoyl]amino]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 59404941
4-[[2-[[(2R)-4-cyclopentyl-2-(4-methylsulfonylphenyl)butanoyl]amino]-1,3-thiazol-5-yl]oxy]phthalic acid
CID 143606177
N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(dimethylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide
CID 21094197
N-(5-chloro-1,3-thiazol-2-yl)-2-[4-[2-(methylamino)ethylsulfamoyl]phenyl]-3-(oxan-4-yl)propanamide
CID 21094198
[3-[4-(cyclopentylamino)phenoxy]phenyl]-morpholin-4-ylmethanone
CID 177024710

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[5-[3-(azetidine-1-carbonyl)phenoxy]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfinylphenyl)-3-(oxan-4-yl)propanamide?
The IUPAC name of (2R)-N-[5-[3-(azetidine-1-carbonyl)phenoxy]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfinylphenyl)-3-(oxan-4-yl)propanamide (CID 143606191) is (2R)-N-[5-[3-(azetidine-1-carbonyl)phenoxy]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfinylphenyl)-3-(oxan-4-yl)propanamide.
What is the SMILES notation for (2R)-N-[5-[3-(azetidine-1-carbonyl)phenoxy]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfinylphenyl)-3-(oxan-4-yl)propanamide?
The canonical SMILES for (2R)-N-[5-[3-(azetidine-1-carbonyl)phenoxy]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfinylphenyl)-3-(oxan-4-yl)propanamide is O=C(Nc1ncc(Oc2cccc(C(=O)N3CCC3)c2)s1)[C@H](CC1CCOCC1)c1ccc(S(=O)C2CC2)cc1.
What is the InChIKey of (2R)-N-[5-[3-(azetidine-1-carbonyl)phenoxy]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfinylphenyl)-3-(oxan-4-yl)propanamide?
The InChIKey is LNPOJHPYDNNISK-AYZGCVNQSA-N. The full InChI is InChI=1S/C30H33N3O5S2/c34-28(26(17-20-11-15-37-16-12-20)21-5-7-24(8-6-21)40(36)25-9-10-25)32-30-31-19-27(39-30)38-23-4-1-3-22(18-23)29(35)33-13-2-14-33/h1,3-8,18-20,25-26H,2,9-17H2,(H,31,32,34)/t26-,40?/m1/s1.
What are the key properties of (2R)-N-[5-[3-(azetidine-1-carbonyl)phenoxy]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfinylphenyl)-3-(oxan-4-yl)propanamide?
(2R)-N-[5-[3-(azetidine-1-carbonyl)phenoxy]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfinylphenyl)-3-(oxan-4-yl)propanamide has a molecular weight of 579.74 g/mol, XLogP of 5.59, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[5-[3-(azetidine-1-carbonyl)phenoxy]-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfinylphenyl)-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 143606191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).