(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylbutanamide

C24H27N3O6S2 — CID 2440870

IUPAC(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylbutanamide
SMILESCOc1ccc(-c2nc(NC(=O)[C@H](NS(=O)(=O)c3ccc4c(c3)OCCO4)C(C)C)sc2C)cc1
InChIInChI=1S/C24H27N3O6S2/c1-14(2)21(27-35(29,30)18-9-10-19-20(13-18)33-12-11-32-19)23(28)26-24-25-22(15(3)34-24)16-5-7-17(31-4)8-6-16/h5-10,13-14,21,27H,11-12H2,1-4H3,(H,25,26,28)/t21-/m1/s1
InChIKeyUBRCSUTWGVTMDG-OAQYLSRUSA-N
MW517.63 g/mol
LogP3.84
Rot. Bonds8

About (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylbutanamide

(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylbutanamide (PubChem CID 2440870) has the molecular formula C24H27N3O6S2 and a molecular weight of 517.63 g/mol. Its IUPAC name is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylbutanamide
PubChem CID2440870
Molecular FormulaC24H27N3O6S2
Molecular Weight517.63 g/mol
Exact Mass517.13
IUPAC Name(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylbutanamide
SMILESCOc1ccc(-c2nc(NC(=O)[C@H](NS(=O)(=O)c3ccc4c(c3)OCCO4)C(C)C)sc2C)cc1
InChIInChI=1S/C24H27N3O6S2/c1-14(2)21(27-35(29,30)18-9-10-19-20(13-18)33-12-11-32-19)23(28)26-24-25-22(15(3)34-24)16-5-7-17(31-4)8-6-16/h5-10,13-14,21,27H,11-12H2,1-4H3,(H,25,26,28)/t21-/m1/s1
InChIKeyUBRCSUTWGVTMDG-OAQYLSRUSA-N
XLogP3.84
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-methylbutanamide
CID 2501062
(2R)-N-(1,3-benzothiazol-2-yl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanamide
CID 41154892
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-3-methylbutanamide
CID 41295496
N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-2-methylpropanamide
CID 4615365
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylbutanamide
CID 35808455
(2R)-N-(6-methoxy-1,3-benzothiazol-2-yl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 40972942
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(5-fluoro-2-methylphenyl)-3-methylbutanamide
CID 2117787
(2R)-2-amino-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]propanamide
CID 119264683
2-(1,3-benzodioxol-5-yl)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]acetamide
CID 41107811
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methyl-N-(6-methyl-2-pyridinyl)butanamide
CID 55457999
methyl 3-[[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfonylamino)-3-methylbutanoyl]amino]-4-methylbenzoate
CID 55339084
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-(4-fluoro-2-methylphenyl)-3-methylbutanamide
CID 3277210

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylbutanamide?
The IUPAC name of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylbutanamide (CID 2440870) is (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylbutanamide.
What is the SMILES notation for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylbutanamide?
The canonical SMILES for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylbutanamide is COc1ccc(-c2nc(NC(=O)[C@H](NS(=O)(=O)c3ccc4c(c3)OCCO4)C(C)C)sc2C)cc1.
What is the InChIKey of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylbutanamide?
The InChIKey is UBRCSUTWGVTMDG-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H27N3O6S2/c1-14(2)21(27-35(29,30)18-9-10-19-20(13-18)33-12-11-32-19)23(28)26-24-25-22(15(3)34-24)16-5-7-17(31-4)8-6-16/h5-10,13-14,21,27H,11-12H2,1-4H3,(H,25,26,28)/t21-/m1/s1.
What are the key properties of (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylbutanamide?
(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylbutanamide has a molecular weight of 517.63 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonylamino)-N-[4-(4-methoxyphenyl)-5-methyl-1,3-thiazol-2-yl]-3-methylbutanamide is sourced from PubChem (CID 2440870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).