(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]propanamide

C16H18N2O5S — CID 95593604

IUPAC(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]propanamide
SMILESCc1cc(C[S@@](=O)[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)no1
InChIInChI=1S/C16H18N2O5S/c1-10-7-13(18-23-10)9-24(20)11(2)16(19)17-12-3-4-14-15(8-12)22-6-5-21-14/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,17,19)/t11-,24+/m0/s1
InChIKeyZMUIUMJFKSVECP-APXPCNQMSA-N
MW350.40 g/mol
LogP2.03
Rot. Bonds5

About (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]propanamide

(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]propanamide (PubChem CID 95593604) has the molecular formula C16H18N2O5S and a molecular weight of 350.40 g/mol. Its IUPAC name is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]propanamide.

Molecular Properties

Compound Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]propanamide
PubChem CID95593604
Molecular FormulaC16H18N2O5S
Molecular Weight350.40 g/mol
Exact Mass350.09
IUPAC Name(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]propanamide
SMILESCc1cc(C[S@@](=O)[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)no1
InChIInChI=1S/C16H18N2O5S/c1-10-7-13(18-23-10)9-24(20)11(2)16(19)17-12-3-4-14-15(8-12)22-6-5-21-14/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,17,19)/t11-,24+/m0/s1
InChIKeyZMUIUMJFKSVECP-APXPCNQMSA-N
XLogP2.03
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(2-phenyl-1,3-oxazol-4-yl)methylsulfinyl]propanamide
CID 60606136
(2R)-2-[(R)-(3-chlorophenyl)methylsulfinyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 95329104
(2R)-N-tert-butyl-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]propanamide
CID 95593592
2-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 24534310
(2S)-2-[(S)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]-N-(thiophen-2-ylmethyl)propanamide
CID 95062178
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-3-(methylamino)propanamide;hydrochloride
CID 119669230
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-methoxyanilino)propanamide
CID 17436766
2-(1,3-benzodioxol-5-yloxy)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17475615
2-(azepan-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 51167641
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(2,2,2-trifluoroethoxy)propanamide
CID 38884944
(2R)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(4-fluorophenoxy)propanamide
CID 7894309
3-[acetyl-(5-methyl-1,2-oxazol-3-yl)amino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 113135819

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]propanamide?
The IUPAC name of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]propanamide (CID 95593604) is (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]propanamide.
What is the SMILES notation for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]propanamide?
The canonical SMILES for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]propanamide is Cc1cc(C[S@@](=O)[C@@H](C)C(=O)Nc2ccc3c(c2)OCCO3)no1.
What is the InChIKey of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]propanamide?
The InChIKey is ZMUIUMJFKSVECP-APXPCNQMSA-N. The full InChI is InChI=1S/C16H18N2O5S/c1-10-7-13(18-23-10)9-24(20)11(2)16(19)17-12-3-4-14-15(8-12)22-6-5-21-14/h3-4,7-8,11H,5-6,9H2,1-2H3,(H,17,19)/t11-,24+/m0/s1.
What are the key properties of (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]propanamide?
(2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]propanamide has a molecular weight of 350.40 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(R)-(5-methyl-1,2-oxazol-3-yl)methylsulfinyl]propanamide is sourced from PubChem (CID 95593604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).