[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium

C16H19N2O3S+ — CID 8516879

IUPAC[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)[NH+](C)Cc1cccs1
InChIInChI=1S/C16H18N2O3S/c1-11(18(2)9-13-4-3-7-22-13)16(19)17-12-5-6-14-15(8-12)21-10-20-14/h3-8,11H,9-10H2,1-2H3,(H,17,19)/p+1/t11-/m0/s1
InChIKeyUABHNLDOJHQNGS-NSHDSACASA-O
MW319.41 g/mol
LogP1.52
Rot. Bonds5

About [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium

[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium (PubChem CID 8516879) has the molecular formula C16H19N2O3S+ and a molecular weight of 319.41 g/mol. Its IUPAC name is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
PubChem CID8516879
Molecular FormulaC16H19N2O3S+
Molecular Weight319.41 g/mol
Exact Mass319.11
IUPAC Name[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
SMILESC[C@@H](C(=O)Nc1ccc2c(c1)OCO2)[NH+](C)Cc1cccs1
InChIInChI=1S/C16H18N2O3S/c1-11(18(2)9-13-4-3-7-22-13)16(19)17-12-5-6-14-15(8-12)21-10-20-14/h3-8,11H,9-10H2,1-2H3,(H,17,19)/p+1/t11-/m0/s1
InChIKeyUABHNLDOJHQNGS-NSHDSACASA-O
XLogP1.52
TPSA52.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium 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)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(5-chlorothiophen-2-yl)methyl]-methylazanium
CID 9357554
[(2R)-1-(3,5-dichloroanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516814
[(2S)-1-anilino-1-oxopropan-2-yl]-(1,3-benzodioxol-5-ylmethyl)-methylazanium
CID 8747771
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium
CID 8516885
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[(4,5-dimethoxy-2-methylphenyl)methyl]-methylazanium
CID 8773727
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-(4-chloroanilino)-2-oxoethyl]-methylazanium
CID 2449031
1-(1,3-benzodioxol-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 970506
N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 42969214
(2R)-N-(1,3-benzodioxol-5-yl)-2-hydroxypropanamide
CID 94681442
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-methylazanium
CID 2608977
1,3-benzodioxol-5-ylmethyl-[(2S)-1-[3-(dimethylsulfamoyl)anilino]-1-oxopropan-2-yl]-methylazanium
CID 8748105
3-(1,3-benzodioxol-5-yl)-1-methyl-1-(1-thiophen-2-ylethyl)urea
CID 42930016

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium?
The IUPAC name of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium (CID 8516879) is [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium is C[C@@H](C(=O)Nc1ccc2c(c1)OCO2)[NH+](C)Cc1cccs1.
What is the InChIKey of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium?
The InChIKey is UABHNLDOJHQNGS-NSHDSACASA-O. The full InChI is InChI=1S/C16H18N2O3S/c1-11(18(2)9-13-4-3-7-22-13)16(19)17-12-5-6-14-15(8-12)21-10-20-14/h3-8,11H,9-10H2,1-2H3,(H,17,19)/p+1/t11-/m0/s1.
What are the key properties of [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium?
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium has a molecular weight of 319.41 g/mol, XLogP of 1.52, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]-methyl-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8516879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).