(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide

C16H19N3O3S — CID 30606582

IUPAC(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
SMILESC[C@H](Sc1nccn1C)C(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H19N3O3S/c1-11(23-16-17-7-8-19(16)2)15(20)18-9-12-10-21-13-5-3-4-6-14(13)22-12/h3-8,11-12H,9-10H2,1-2H3,(H,18,20)/t11-,12+/m0/s1
InChIKeyQCMGJWYDQXTMTF-NWDGAFQWSA-N
MW333.41 g/mol
LogP1.86
Rot. Bonds5

About (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide

(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide (PubChem CID 30606582) has the molecular formula C16H19N3O3S and a molecular weight of 333.41 g/mol. Its IUPAC name is (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide.

Molecular Properties

Compound Name(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
PubChem CID30606582
Molecular FormulaC16H19N3O3S
Molecular Weight333.41 g/mol
Exact Mass333.11
IUPAC Name(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
SMILESC[C@H](Sc1nccn1C)C(=O)NC[C@@H]1COc2ccccc2O1
InChIInChI=1S/C16H19N3O3S/c1-11(23-16-17-7-8-19(16)2)15(20)18-9-12-10-21-13-5-3-4-6-14(13)22-12/h3-8,11-12H,9-10H2,1-2H3,(H,18,20)/t11-,12+/m0/s1
InChIKeyQCMGJWYDQXTMTF-NWDGAFQWSA-N
XLogP1.86
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide
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(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
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(2R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-propan-2-ylphenoxy)propanamide
CID 100580035
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CID 40529408
1-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(S)-(2-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]urea
CID 51936367
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-morpholin-4-ylpropanamide
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(2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide?
The IUPAC name of (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide (CID 30606582) is (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide.
What is the SMILES notation for (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide?
The canonical SMILES for (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide is C[C@H](Sc1nccn1C)C(=O)NC[C@@H]1COc2ccccc2O1.
What is the InChIKey of (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide?
The InChIKey is QCMGJWYDQXTMTF-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H19N3O3S/c1-11(23-16-17-7-8-19(16)2)15(20)18-9-12-10-21-13-5-3-4-6-14(13)22-12/h3-8,11-12H,9-10H2,1-2H3,(H,18,20)/t11-,12+/m0/s1.
What are the key properties of (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide?
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide has a molecular weight of 333.41 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide is sourced from PubChem (CID 30606582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).