(3R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide

C19H28N2O2S — CID 97039134

IUPAC(3R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CN(CCCCNC(=O)[C@@H]2CSc3ccccc32)C[C@H](C)O1
InChIInChI=1S/C19H28N2O2S/c1-14-11-21(12-15(2)23-14)10-6-5-9-20-19(22)17-13-24-18-8-4-3-7-16(17)18/h3-4,7-8,14-15,17H,5-6,9-13H2,1-2H3,(H,20,22)/t14-,15-,17+/m0/s1
InChIKeyCQYLRDKBAXXDPX-YQQAZPJKSA-N
MW348.51 g/mol
LogP2.88
Rot. Bonds6

About (3R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide

(3R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide (PubChem CID 97039134) has the molecular formula C19H28N2O2S and a molecular weight of 348.51 g/mol. Its IUPAC name is (3R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
PubChem CID97039134
Molecular FormulaC19H28N2O2S
Molecular Weight348.51 g/mol
Exact Mass348.19
IUPAC Name(3R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
SMILESC[C@H]1CN(CCCCNC(=O)[C@@H]2CSc3ccccc32)C[C@H](C)O1
InChIInChI=1S/C19H28N2O2S/c1-14-11-21(12-15(2)23-14)10-6-5-9-20-19(22)17-13-24-18-8-4-3-7-16(17)18/h3-4,7-8,14-15,17H,5-6,9-13H2,1-2H3,(H,20,22)/t14-,15-,17+/m0/s1
InChIKeyCQYLRDKBAXXDPX-YQQAZPJKSA-N
XLogP2.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.51
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-(2,6-dimethylmorpholin-4-yl)butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 71973244
N-[4-(2,6-dimethylmorpholin-4-yl)butyl]-3,4-dihydro-2H-chromene-4-carboxamide
CID 71973238
N-(4-hydroxybutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106843262
N-(3-piperazin-1-ylpropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79213825
N-(4-chlorobutyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 106845501
N-(3-aminopropyl)-2,3-dihydro-1-benzothiophene-3-carboxamide;hydrochloride
CID 119407943
N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-3-phenylprop-2-ynamide
CID 97039116
N-prop-2-ynyl-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 78993620
2-amino-N-[4-(2,6-dimethylmorpholin-4-yl)butyl]benzamide
CID 119946742
N-(2-azidoethyl)-2,3-dihydro-1-benzothiophene-3-carboxamide
CID 79211747
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-phenylurea
CID 51333998
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-2-methylguanidine;hydroiodide
CID 51131455

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (3R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide (CID 97039134) is (3R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (3R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (3R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide is C[C@H]1CN(CCCCNC(=O)[C@@H]2CSc3ccccc32)C[C@H](C)O1.
What is the InChIKey of (3R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
The InChIKey is CQYLRDKBAXXDPX-YQQAZPJKSA-N. The full InChI is InChI=1S/C19H28N2O2S/c1-14-11-21(12-15(2)23-14)10-6-5-9-20-19(22)17-13-24-18-8-4-3-7-16(17)18/h3-4,7-8,14-15,17H,5-6,9-13H2,1-2H3,(H,20,22)/t14-,15-,17+/m0/s1.
What are the key properties of (3R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide?
(3R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide has a molecular weight of 348.51 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]butyl]-2,3-dihydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 97039134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).