N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide

C21H25N3O5S — CID 28820708

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide
SMILESC[C@H](NC(=O)C(=O)NCc1ccc2c(c1)OCO2)[C@@H](c1cccs1)N1CCOCC1
InChIInChI=1S/C21H25N3O5S/c1-14(19(18-3-2-10-30-18)24-6-8-27-9-7-24)23-21(26)20(25)22-12-15-4-5-16-17(11-15)29-13-28-16/h2-5,10-11,14,19H,6-9,12-13H2,1H3,(H,22,25)(H,23,26)/t14-,19-/m0/s1
InChIKeyIIFZOFCONCABJW-LIRRHRJNSA-N
MW431.51 g/mol
LogP1.67
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide (PubChem CID 28820708) has the molecular formula C21H25N3O5S and a molecular weight of 431.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide
PubChem CID28820708
Molecular FormulaC21H25N3O5S
Molecular Weight431.51 g/mol
Exact Mass431.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide
SMILESC[C@H](NC(=O)C(=O)NCc1ccc2c(c1)OCO2)[C@@H](c1cccs1)N1CCOCC1
InChIInChI=1S/C21H25N3O5S/c1-14(19(18-3-2-10-30-18)24-6-8-27-9-7-24)23-21(26)20(25)22-12-15-4-5-16-17(11-15)29-13-28-16/h2-5,10-11,14,19H,6-9,12-13H2,1H3,(H,22,25)(H,23,26)/t14-,19-/m0/s1
InChIKeyIIFZOFCONCABJW-LIRRHRJNSA-N
XLogP1.67
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.51
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821068
N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866494
N-(1,3-benzodioxol-5-ylmethyl)-N'-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866522
N-[(4-fluorophenyl)methyl]-N'-[(1R,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide
CID 92665747
N'-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]-N-(pyridin-3-ylmethyl)oxamide
CID 92665752
N-[(2-chlorophenyl)methyl]-N'-(1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl)oxamide
CID 16806516
N-[(2-chlorophenyl)methyl]-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide
CID 7110520
N-[2-(1H-indol-3-yl)ethyl]-N'-[(1S,2R)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28820719
N-[(4-methoxyphenyl)methyl]-N'-[1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 20866354
N-[(4-methoxyphenyl)methyl]-N'-[(1S,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 92665796
N-[(4-methoxyphenyl)methyl]-N'-[(1R,2S)-1-(4-methylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 92665794
N-(1,3-benzodioxol-5-ylmethyl)-N'-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide
CID 97106574

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide (CID 28820708) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide is C[C@H](NC(=O)C(=O)NCc1ccc2c(c1)OCO2)[C@@H](c1cccs1)N1CCOCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide?
The InChIKey is IIFZOFCONCABJW-LIRRHRJNSA-N. The full InChI is InChI=1S/C21H25N3O5S/c1-14(19(18-3-2-10-30-18)24-6-8-27-9-7-24)23-21(26)20(25)22-12-15-4-5-16-17(11-15)29-13-28-16/h2-5,10-11,14,19H,6-9,12-13H2,1H3,(H,22,25)(H,23,26)/t14-,19-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide has a molecular weight of 431.51 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide is sourced from PubChem (CID 28820708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).