N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(thiophen-2-ylmethyl)oxamide

C17H18N2O5S — CID 97042822

IUPACN-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(thiophen-2-ylmethyl)oxamide
SMILESO=C(NCC[C@@H](O)c1ccc2c(c1)OCO2)C(=O)NCc1cccs1
InChIInChI=1S/C17H18N2O5S/c20-13(11-3-4-14-15(8-11)24-10-23-14)5-6-18-16(21)17(22)19-9-12-2-1-7-25-12/h1-4,7-8,13,20H,5-6,9-10H2,(H,18,21)(H,19,22)/t13-/m1/s1
InChIKeyQKOHUFZRDODDFJ-CYBMUJFWSA-N
MW362.41 g/mol
LogP1.33
Rot. Bonds6

About N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(thiophen-2-ylmethyl)oxamide

N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(thiophen-2-ylmethyl)oxamide (PubChem CID 97042822) has the molecular formula C17H18N2O5S and a molecular weight of 362.41 g/mol. Its IUPAC name is N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(thiophen-2-ylmethyl)oxamide.

Molecular Properties

Compound NameN-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(thiophen-2-ylmethyl)oxamide
PubChem CID97042822
Molecular FormulaC17H18N2O5S
Molecular Weight362.41 g/mol
Exact Mass362.09
IUPAC NameN-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(thiophen-2-ylmethyl)oxamide
SMILESO=C(NCC[C@@H](O)c1ccc2c(c1)OCO2)C(=O)NCc1cccs1
InChIInChI=1S/C17H18N2O5S/c20-13(11-3-4-14-15(8-11)24-10-23-14)5-6-18-16(21)17(22)19-9-12-2-1-7-25-12/h1-4,7-8,13,20H,5-6,9-10H2,(H,18,21)(H,19,22)/t13-/m1/s1
InChIKeyQKOHUFZRDODDFJ-CYBMUJFWSA-N
XLogP1.33
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-3-thiophen-2-ylurea
CID 71804381
N'-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N-propyloxamide
CID 121132594
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-[(4-chlorophenyl)methyl]oxamide
CID 121132637
N-[(3R)-3-(furan-3-yl)-3-hydroxypropyl]-N'-(thiophen-2-ylmethyl)oxamide
CID 97106355
N'-(4-acetamidophenyl)-N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]oxamide
CID 121132642
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-cyclopentyloxamide
CID 71804364
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]thiophene-2-sulfonamide
CID 97042808
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]thiophene-2-sulfonamide
CID 71804346
N-[(3S)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2,3-dimethylphenyl)oxamide
CID 97414367
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(2-methylsulfanylphenyl)oxamide
CID 71804371
N'-[(2S)-2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-(thiophen-2-ylmethyl)oxamide
CID 97042531
N-[3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-2-methoxyacetamide
CID 121132365

Frequently Asked Questions

What is the IUPAC name of N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(thiophen-2-ylmethyl)oxamide?
The IUPAC name of N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(thiophen-2-ylmethyl)oxamide (CID 97042822) is N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(thiophen-2-ylmethyl)oxamide.
What is the SMILES notation for N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(thiophen-2-ylmethyl)oxamide?
The canonical SMILES for N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(thiophen-2-ylmethyl)oxamide is O=C(NCC[C@@H](O)c1ccc2c(c1)OCO2)C(=O)NCc1cccs1.
What is the InChIKey of N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(thiophen-2-ylmethyl)oxamide?
The InChIKey is QKOHUFZRDODDFJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18N2O5S/c20-13(11-3-4-14-15(8-11)24-10-23-14)5-6-18-16(21)17(22)19-9-12-2-1-7-25-12/h1-4,7-8,13,20H,5-6,9-10H2,(H,18,21)(H,19,22)/t13-/m1/s1.
What are the key properties of N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(thiophen-2-ylmethyl)oxamide?
N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(thiophen-2-ylmethyl)oxamide has a molecular weight of 362.41 g/mol, XLogP of 1.33, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-3-(1,3-benzodioxol-5-yl)-3-hydroxypropyl]-N'-(thiophen-2-ylmethyl)oxamide is sourced from PubChem (CID 97042822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).