4-tert-butyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide

C22H31N2O2S+ — CID 7110604

IUPAC4-tert-butyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)[C@H](c1cccs1)[NH+]1CCOCC1
InChIInChI=1S/C22H30N2O2S/c1-16(20(19-6-5-15-27-19)24-11-13-26-14-12-24)23-21(25)17-7-9-18(10-8-17)22(2,3)4/h5-10,15-16,20H,11-14H2,1-4H3,(H,23,25)/p+1/t16-,20-/m1/s1
InChIKeyJYYTXZFHEFCUAB-OXQOHEQNSA-O
MW387.57 g/mol
LogP2.82
Rot. Bonds5

About 4-tert-butyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide

4-tert-butyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide (PubChem CID 7110604) has the molecular formula C22H31N2O2S+ and a molecular weight of 387.57 g/mol. Its IUPAC name is 4-tert-butyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide.

Molecular Properties

Compound Name4-tert-butyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide
PubChem CID7110604
Molecular FormulaC22H31N2O2S+
Molecular Weight387.57 g/mol
Exact Mass387.21
IUPAC Name4-tert-butyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide
SMILESC[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)[C@H](c1cccs1)[NH+]1CCOCC1
InChIInChI=1S/C22H30N2O2S/c1-16(20(19-6-5-15-27-19)24-11-13-26-14-12-24)23-21(25)17-7-9-18(10-8-17)22(2,3)4/h5-10,15-16,20H,11-14H2,1-4H3,(H,23,25)/p+1/t16-,20-/m1/s1
InChIKeyJYYTXZFHEFCUAB-OXQOHEQNSA-O
XLogP2.82
TPSA42.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-tert-butyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide with MolForge

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Related Compounds

N-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]cyclohexanecarboxamide
CID 7110557
4-phenoxy-N-[(1S,2R)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2361739
N-[(1R,2S)-1-(4-ethylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]benzamide
CID 7110705
1-(4-chlorophenyl)-3-[(1S,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]urea
CID 7111012
4-chloro-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]benzamide
CID 2328030
4-[(4-tert-butylphenoxy)methyl]-N-[(2S)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]benzamide
CID 2510514
4-[(4-tert-butylphenoxy)methyl]-N-[(2R)-2-morpholin-4-ium-4-yl-2-thiophen-2-ylethyl]benzamide
CID 2510520
4-methyl-N-[(1S,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzenesulfonamide
CID 7110851
1-(2,5-dimethylphenyl)-3-[(1S,2S)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]thiourea
CID 7086728
N-[(1R,2R)-1-(4-benzylpiperazine-1,4-diium-1-yl)-1-thiophen-2-ylpropan-2-yl]-2,2-dimethylpropanamide
CID 7110811
2-nitro-N-[(1S,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2342897
2-nitro-N-[(1R,2S)-1-pyrrolidin-1-ium-1-yl-1-thiophen-2-ylpropan-2-yl]benzamide
CID 2342901

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide?
The IUPAC name of 4-tert-butyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide (CID 7110604) is 4-tert-butyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide.
What is the SMILES notation for 4-tert-butyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide?
The canonical SMILES for 4-tert-butyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide is C[C@@H](NC(=O)c1ccc(C(C)(C)C)cc1)[C@H](c1cccs1)[NH+]1CCOCC1.
What is the InChIKey of 4-tert-butyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide?
The InChIKey is JYYTXZFHEFCUAB-OXQOHEQNSA-O. The full InChI is InChI=1S/C22H30N2O2S/c1-16(20(19-6-5-15-27-19)24-11-13-26-14-12-24)23-21(25)17-7-9-18(10-8-17)22(2,3)4/h5-10,15-16,20H,11-14H2,1-4H3,(H,23,25)/p+1/t16-,20-/m1/s1.
What are the key properties of 4-tert-butyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide?
4-tert-butyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide has a molecular weight of 387.57 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-N-[(1R,2R)-1-morpholin-4-ium-4-yl-1-thiophen-2-ylpropan-2-yl]benzamide is sourced from PubChem (CID 7110604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).