(2S)-2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide

C18H21N3O3S — CID 36834661

IUPAC(2S)-2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
SMILESC[C@H](Sc1nccn1C1CC1)C(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H21N3O3S/c1-12(25-18-19-8-9-21(18)13-6-7-13)17(22)20-10-14-11-23-15-4-2-3-5-16(15)24-14/h2-5,8-9,12-14H,6-7,10-11H2,1H3,(H,20,22)/t12-,14-/m0/s1
InChIKeyAFUQPORIYYEWEB-JSGCOSHPSA-N
MW359.45 g/mol
LogP2.65
Rot. Bonds6

About (2S)-2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide

(2S)-2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide (PubChem CID 36834661) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is (2S)-2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
PubChem CID36834661
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name(2S)-2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
SMILESC[C@H](Sc1nccn1C1CC1)C(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C18H21N3O3S/c1-12(25-18-19-8-9-21(18)13-6-7-13)17(22)20-10-14-11-23-15-4-2-3-5-16(15)24-14/h2-5,8-9,12-14H,6-7,10-11H2,1H3,(H,20,22)/t12-,14-/m0/s1
InChIKeyAFUQPORIYYEWEB-JSGCOSHPSA-N
XLogP2.65
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1-methylimidazol-2-yl)sulfanylpropanamide
CID 30606582
(2S)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 35513996
(2S)-2-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 51979757
(2R)-N-[(4-chlorophenyl)methyl]-2-(1-cyclopropylimidazol-2-yl)sulfanylpropanamide
CID 25416730
2-(1-benzylimidazol-2-yl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18131102
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 86918798
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-morpholin-4-ylpropanamide
CID 45154797
(2R)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 8872847
(2S)-2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 25345475
(2R)-2-acetamido-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbutanamide
CID 41012966
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-[[(2R)-1-pyrazol-1-ylpropan-2-yl]amino]acetamide
CID 95343146
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-propan-2-ylsulfanylbenzamide
CID 95245321

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
The IUPAC name of (2S)-2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide (CID 36834661) is (2S)-2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide.
What is the SMILES notation for (2S)-2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
The canonical SMILES for (2S)-2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide is C[C@H](Sc1nccn1C1CC1)C(=O)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of (2S)-2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
The InChIKey is AFUQPORIYYEWEB-JSGCOSHPSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-12(25-18-19-8-9-21(18)13-6-7-13)17(22)20-10-14-11-23-15-4-2-3-5-16(15)24-14/h2-5,8-9,12-14H,6-7,10-11H2,1H3,(H,20,22)/t12-,14-/m0/s1.
What are the key properties of (2S)-2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide?
(2S)-2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide has a molecular weight of 359.45 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(1-cyclopropylimidazol-2-yl)sulfanyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide is sourced from PubChem (CID 36834661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).