(2S,5S)-5-[[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide

C18H24N2O2S — CID 129429860

IUPAC(2S,5S)-5-[[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide
SMILESC[C@H](NC[C@@H]1CC[C@@H](C(=O)N(C)C)O1)c1cc2ccccc2s1
InChIInChI=1S/C18H24N2O2S/c1-12(17-10-13-6-4-5-7-16(13)23-17)19-11-14-8-9-15(22-14)18(21)20(2)3/h4-7,10,12,14-15,19H,8-9,11H2,1-3H3/t12-,14-,15-/m0/s1
InChIKeySPTMVSHULUINCB-QEJZJMRPSA-N
MW332.47 g/mol
LogP3.19
Rot. Bonds5

About (2S,5S)-5-[[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide

(2S,5S)-5-[[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide (PubChem CID 129429860) has the molecular formula C18H24N2O2S and a molecular weight of 332.47 g/mol. Its IUPAC name is (2S,5S)-5-[[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-5-[[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide
PubChem CID129429860
Molecular FormulaC18H24N2O2S
Molecular Weight332.47 g/mol
Exact Mass332.16
IUPAC Name(2S,5S)-5-[[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide
SMILESC[C@H](NC[C@@H]1CC[C@@H](C(=O)N(C)C)O1)c1cc2ccccc2s1
InChIInChI=1S/C18H24N2O2S/c1-12(17-10-13-6-4-5-7-16(13)23-17)19-11-14-8-9-15(22-14)18(21)20(2)3/h4-7,10,12,14-15,19H,8-9,11H2,1-3H3/t12-,14-,15-/m0/s1
InChIKeySPTMVSHULUINCB-QEJZJMRPSA-N
XLogP3.19
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S,5S)-5-[[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide with MolForge

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Related Compounds

N,N-dimethyl-5-[(1-thiophen-2-ylethylamino)methyl]oxolane-2-carboxamide
CID 75483143
N,N-dimethyl-5-[[1-(5-methylthiophen-2-yl)ethylamino]methyl]oxolane-2-carboxamide
CID 75515785
(2S,5R)-5-(aminomethyl)-N-[1-(1-benzothiophen-2-yl)ethyl]oxolane-2-carboxamide
CID 120792492
3-[2-[1-(1-benzothiophen-2-yl)ethylamino]ethyl]-1,1-dimethylurea
CID 114910040
1-(1-benzothiophen-2-yl)-N-(1,4-dioxan-2-ylmethyl)ethanamine
CID 114909813
N-[2-[1-(1-benzothiophen-2-yl)ethylamino]ethyl]cyclopropanecarboxamide
CID 114910077
1-(1-benzothiophen-2-yl)-N-[(2-ethylphenyl)methyl]ethanamine
CID 114909932
1-(1-benzothiophen-2-yl)-N-[2-(oxan-2-yl)ethyl]ethanamine
CID 104579371
(2S,5R)-5-[[[(S)-1H-imidazol-2-yl(thiophen-2-yl)methyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide
CID 124829892
5-[(3,4-dihydro-2H-thiochromen-4-ylamino)methyl]-N,N-dimethyloxolane-2-carboxamide
CID 75443019
N-[1-(1-benzothiophen-2-yl)ethyl]-1-cyclopropylethanamine
CID 113250231
1-(1-benzothiophen-2-yl)-N-[(1-ethylpyrrolidin-2-yl)methyl]ethanamine
CID 114909627

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-[[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide?
The IUPAC name of (2S,5S)-5-[[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide (CID 129429860) is (2S,5S)-5-[[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide.
What is the SMILES notation for (2S,5S)-5-[[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide?
The canonical SMILES for (2S,5S)-5-[[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide is C[C@H](NC[C@@H]1CC[C@@H](C(=O)N(C)C)O1)c1cc2ccccc2s1.
What is the InChIKey of (2S,5S)-5-[[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide?
The InChIKey is SPTMVSHULUINCB-QEJZJMRPSA-N. The full InChI is InChI=1S/C18H24N2O2S/c1-12(17-10-13-6-4-5-7-16(13)23-17)19-11-14-8-9-15(22-14)18(21)20(2)3/h4-7,10,12,14-15,19H,8-9,11H2,1-3H3/t12-,14-,15-/m0/s1.
What are the key properties of (2S,5S)-5-[[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide?
(2S,5S)-5-[[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide has a molecular weight of 332.47 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-[[[(1S)-1-(1-benzothiophen-2-yl)ethyl]amino]methyl]-N,N-dimethyloxolane-2-carboxamide is sourced from PubChem (CID 129429860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).