N'-(1,3-benzodioxol-5-yl)-N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]oxamide

C17H22N2O6S — CID 131704013

IUPACN'-(1,3-benzodioxol-5-yl)-N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]oxamide
SMILESO=C(NCC1(OCCO)CCSCC1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N2O6S/c20-5-6-25-17(3-7-26-8-4-17)10-18-15(21)16(22)19-12-1-2-13-14(9-12)24-11-23-13/h1-2,9,20H,3-8,10-11H2,(H,18,21)(H,19,22)
InChIKeyCQZNQHPOEOUFNT-UHFFFAOYSA-N
MW382.44 g/mol
LogP0.74
Rot. Bonds6

About N'-(1,3-benzodioxol-5-yl)-N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]oxamide

N'-(1,3-benzodioxol-5-yl)-N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]oxamide (PubChem CID 131704013) has the molecular formula C17H22N2O6S and a molecular weight of 382.44 g/mol. Its IUPAC name is N'-(1,3-benzodioxol-5-yl)-N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]oxamide.

Molecular Properties

Compound NameN'-(1,3-benzodioxol-5-yl)-N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]oxamide
PubChem CID131704013
Molecular FormulaC17H22N2O6S
Molecular Weight382.44 g/mol
Exact Mass382.12
IUPAC NameN'-(1,3-benzodioxol-5-yl)-N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]oxamide
SMILESO=C(NCC1(OCCO)CCSCC1)C(=O)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C17H22N2O6S/c20-5-6-25-17(3-7-26-8-4-17)10-18-15(21)16(22)19-12-1-2-13-14(9-12)24-11-23-13/h1-2,9,20H,3-8,10-11H2,(H,18,21)(H,19,22)
InChIKeyCQZNQHPOEOUFNT-UHFFFAOYSA-N
XLogP0.74
TPSA106.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-benzodioxol-5-yl)-3-[[1-(2-hydroxyethoxy)cyclopentyl]methyl]urea
CID 131703981
2-(1,3-benzodioxol-5-yl)-N-[[4-(2-hydroxyethoxy)oxan-4-yl]methyl]acetamide
CID 100741381
N'-(1,3-benzodioxol-5-yl)-N-(5-hydroxypentyl)oxamide
CID 3156756
N-(1,3-benzodioxol-5-yl)-2-hydrazinyl-2-oxoacetamide
CID 4774594
N'-(1,3-benzodioxol-5-yl)-N-(3-butoxypropyl)oxamide
CID 108506623
N'-(1,3-benzodioxol-5-yl)-N-[(4-ethylphenyl)methyl]oxamide
CID 2290813
N-(1,3-benzodioxol-5-yl)-N'-[(2R)-1-methoxypropan-2-yl]oxamide
CID 41452981
N-(1,3-benzodioxol-5-yl)-N'-(3,5-dichlorophenyl)oxamide
CID 108531049
N'-(1,3-benzodioxol-5-yl)-N-(5-hydroxy-3-thiophen-2-ylpentyl)oxamide
CID 122160763
N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide
CID 108530599
1-(1,3-benzodioxol-5-yl)-3-(cyclopropylmethyl)urea
CID 47152145
N'-(1,3-benzodioxol-5-yl)-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 2917290

Frequently Asked Questions

What is the IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]oxamide?
The IUPAC name of N'-(1,3-benzodioxol-5-yl)-N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]oxamide (CID 131704013) is N'-(1,3-benzodioxol-5-yl)-N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]oxamide.
What is the SMILES notation for N'-(1,3-benzodioxol-5-yl)-N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]oxamide?
The canonical SMILES for N'-(1,3-benzodioxol-5-yl)-N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]oxamide is O=C(NCC1(OCCO)CCSCC1)C(=O)Nc1ccc2c(c1)OCO2.
What is the InChIKey of N'-(1,3-benzodioxol-5-yl)-N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]oxamide?
The InChIKey is CQZNQHPOEOUFNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O6S/c20-5-6-25-17(3-7-26-8-4-17)10-18-15(21)16(22)19-12-1-2-13-14(9-12)24-11-23-13/h1-2,9,20H,3-8,10-11H2,(H,18,21)(H,19,22).
What are the key properties of N'-(1,3-benzodioxol-5-yl)-N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]oxamide?
N'-(1,3-benzodioxol-5-yl)-N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]oxamide has a molecular weight of 382.44 g/mol, XLogP of 0.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(1,3-benzodioxol-5-yl)-N-[[4-(2-hydroxyethoxy)thian-4-yl]methyl]oxamide is sourced from PubChem (CID 131704013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).