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

C25H32N2O5S2 — CID 46195122

IUPAC(2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide
SMILESCC(C)(C)C(=O)c1csc(NC(=O)[C@H](CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)n1
InChIInChI=1S/C25H32N2O5S2/c1-25(2,3)22(28)21-15-33-24(26-21)27-23(29)20(14-16-10-12-32-13-11-16)17-4-6-18(7-5-17)34(30,31)19-8-9-19/h4-7,15-16,19-20H,8-14H2,1-3H3,(H,26,27,29)/t20-/m1/s1
InChIKeyNJXUDHCGKFRUCJ-HXUWFJFHSA-N
MW504.67 g/mol
LogP4.85
Rot. Bonds8

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

(2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide (PubChem CID 46195122) has the molecular formula C25H32N2O5S2 and a molecular weight of 504.67 g/mol. Its IUPAC name is (2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide
PubChem CID46195122
Molecular FormulaC25H32N2O5S2
Molecular Weight504.67 g/mol
Exact Mass504.18
IUPAC Name(2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide
SMILESCC(C)(C)C(=O)c1csc(NC(=O)[C@H](CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)n1
InChIInChI=1S/C25H32N2O5S2/c1-25(2,3)22(28)21-15-33-24(26-21)27-23(29)20(14-16-10-12-32-13-11-16)17-4-6-18(7-5-17)34(30,31)19-8-9-19/h4-7,15-16,19-20H,8-14H2,1-3H3,(H,26,27,29)/t20-/m1/s1
InChIKeyNJXUDHCGKFRUCJ-HXUWFJFHSA-N
XLogP4.85
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.67
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(diethoxyphosphorylmethyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide
CID 59649354
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24906075
(2R)-2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)-N-(1,2-oxazol-3-yl)propanamide
CID 58860827
2-[4-(cyclopropylsulfamoyl)phenyl]-3-(oxan-4-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 21093988
2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)-N-pyrazin-2-ylpropanamide
CID 21093931
(2R)-N-[5-(3-acetylphenoxy)-1,3-thiazol-2-yl]-2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanamide
CID 88972975
2-(4-cyclobutylsulfonylphenyl)-3-(oxan-4-yl)propanoic acid
CID 21093929
5-(4-cyclopropylsulfonylphenyl)-6-(oxan-4-yl)-1-pyridin-2-ylhexane-1,4-dione
CID 59331378
ethyl 4-[4-[2-[[2-(4-cyclopropylsulfonylphenyl)-3-(oxan-4-yl)propanoyl]amino]-1,3-thiazol-5-yl]triazol-1-yl]butanoate
CID 56640460
methyl 2-[[3-cyclopentyl-2-(4-methylphenyl)propanoyl]amino]-1,3-thiazole-4-carboxylate
CID 20707096
2-(4-cyclopropylsulfonylphenyl)-3-[(3S,4R)-3,4-difluorocyclopentyl]-N-(1,3-thiazol-2-yl)propanamide
CID 25013433
2-[[2-(4-chlorophenyl)-3-cyclopentylpropanoyl]amino]-1,3-thiazole-4-carboxylic acid
CID 22315250

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide?
The IUPAC name of (2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide (CID 46195122) is (2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide.
What is the SMILES notation for (2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide?
The canonical SMILES for (2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide is CC(C)(C)C(=O)c1csc(NC(=O)[C@H](CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)cc2)n1.
What is the InChIKey of (2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide?
The InChIKey is NJXUDHCGKFRUCJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H32N2O5S2/c1-25(2,3)22(28)21-15-33-24(26-21)27-23(29)20(14-16-10-12-32-13-11-16)17-4-6-18(7-5-17)34(30,31)19-8-9-19/h4-7,15-16,19-20H,8-14H2,1-3H3,(H,26,27,29)/t20-/m1/s1.
What are the key properties of (2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide?
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide has a molecular weight of 504.67 g/mol, XLogP of 4.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-cyclopropylsulfonylphenyl)-N-[4-(2,2-dimethylpropanoyl)-1,3-thiazol-2-yl]-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 46195122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).