(2R)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

C17H19N3O5S — CID 9314624

IUPAC(2R)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)[C@@H](C)SCC(=O)NCc2ccc3c(c2)OCO3)no1
InChIInChI=1S/C17H19N3O5S/c1-10-5-15(20-25-10)19-17(22)11(2)26-8-16(21)18-7-12-3-4-13-14(6-12)24-9-23-13/h3-6,11H,7-9H2,1-2H3,(H,18,21)(H,19,20,22)/t11-/m1/s1
InChIKeyKMWWLJVIFUFUDP-LLVKDONJSA-N
MW377.42 g/mol
LogP2.09
Rot. Bonds7

About (2R)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide

(2R)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (PubChem CID 9314624) has the molecular formula C17H19N3O5S and a molecular weight of 377.42 g/mol. Its IUPAC name is (2R)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.

Molecular Properties

Compound Name(2R)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
PubChem CID9314624
Molecular FormulaC17H19N3O5S
Molecular Weight377.42 g/mol
Exact Mass377.10
IUPAC Name(2R)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
SMILESCc1cc(NC(=O)[C@@H](C)SCC(=O)NCc2ccc3c(c2)OCO3)no1
InChIInChI=1S/C17H19N3O5S/c1-10-5-15(20-25-10)19-17(22)11(2)26-8-16(21)18-7-12-3-4-13-14(6-12)24-9-23-13/h3-6,11H,7-9H2,1-2H3,(H,18,21)(H,19,20,22)/t11-/m1/s1
InChIKeyKMWWLJVIFUFUDP-LLVKDONJSA-N
XLogP2.09
TPSA102.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 40600148
N-(1,3-benzodioxol-5-ylmethyl)-2-(5-methyl-1,2-oxazol-3-yl)acetamide
CID 110410345
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CID 119509355
N-(5-methyl-1,2-oxazol-3-yl)-2-[2-[(3-methylthiophen-2-yl)methylamino]-2-oxoethyl]sulfanylpropanamide
CID 134056503
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-[(2S)-1-[(5-methyl-1,2-oxazol-3-yl)amino]-1-oxopropan-2-yl]sulfanylacetate
CID 7953626
(2S)-2-[[4-(1,3-benzodioxol-5-ylmethyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 41142462
2-[2-[2-(ethylaminomethyl)anilino]-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 119440797
(2R)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-methyl-1,2-oxazol-3-yl)butanamide
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2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
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(2S)-2-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
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(2R)-2-[2-(cyclopropylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The IUPAC name of (2R)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide (CID 9314624) is (2R)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide.
What is the SMILES notation for (2R)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The canonical SMILES for (2R)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is Cc1cc(NC(=O)[C@@H](C)SCC(=O)NCc2ccc3c(c2)OCO3)no1.
What is the InChIKey of (2R)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
The InChIKey is KMWWLJVIFUFUDP-LLVKDONJSA-N. The full InChI is InChI=1S/C17H19N3O5S/c1-10-5-15(20-25-10)19-17(22)11(2)26-8-16(21)18-7-12-3-4-13-14(6-12)24-9-23-13/h3-6,11H,7-9H2,1-2H3,(H,18,21)(H,19,20,22)/t11-/m1/s1.
What are the key properties of (2R)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide?
(2R)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide has a molecular weight of 377.42 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanyl-N-(5-methyl-1,2-oxazol-3-yl)propanamide is sourced from PubChem (CID 9314624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).