N-(1,3-benzodioxol-5-ylmethyl)-N'-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide

C20H18N2O5S2 — CID 97106574

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NCc1ccc([C@@H](O)c2cccs2)s1
InChIInChI=1S/C20H18N2O5S2/c23-18(16-2-1-7-28-16)17-6-4-13(29-17)10-22-20(25)19(24)21-9-12-3-5-14-15(8-12)27-11-26-14/h1-8,18,23H,9-11H2,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyKFDBKDPAZFVVCB-SFHVURJKSA-N
MW430.51 g/mol
LogP2.55
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide (PubChem CID 97106574) has the molecular formula C20H18N2O5S2 and a molecular weight of 430.51 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide
PubChem CID97106574
Molecular FormulaC20H18N2O5S2
Molecular Weight430.51 g/mol
Exact Mass430.07
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide
SMILESO=C(NCc1ccc2c(c1)OCO2)C(=O)NCc1ccc([C@@H](O)c2cccs2)s1
InChIInChI=1S/C20H18N2O5S2/c23-18(16-2-1-7-28-16)17-6-4-13(29-17)10-22-20(25)19(24)21-9-12-3-5-14-15(8-12)27-11-26-14/h1-8,18,23H,9-11H2,(H,21,24)(H,22,25)/t18-/m0/s1
InChIKeyKFDBKDPAZFVVCB-SFHVURJKSA-N
XLogP2.55
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.55
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

N'-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide
CID 71804691
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-thiophen-2-yl-2-thiophen-2-ylsulfonylethyl]oxamide
CID 27555302
1-benzyl-3-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]urea
CID 90583773
N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-2-(4-phenylphenyl)acetamide
CID 90583549
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1S,2S)-1-morpholin-4-yl-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28820708
N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-(3-methylphenyl)oxamide
CID 97106555
5-chloro-N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]thiophene-2-carboxamide
CID 71804635
N'-(2-fluorophenyl)-N-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide
CID 97106557
N-[[5-[hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]-N'-(2-methylsulfanylphenyl)oxamide
CID 71804688
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)-3-thiophen-2-ylpropanamide
CID 9112024
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-(thiophen-2-ylamino)propanamide
CID 54382320

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide (CID 97106574) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide is O=C(NCc1ccc2c(c1)OCO2)C(=O)NCc1ccc([C@@H](O)c2cccs2)s1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide?
The InChIKey is KFDBKDPAZFVVCB-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18N2O5S2/c23-18(16-2-1-7-28-16)17-6-4-13(29-17)10-22-20(25)19(24)21-9-12-3-5-14-15(8-12)27-11-26-14/h1-8,18,23H,9-11H2,(H,21,24)(H,22,25)/t18-/m0/s1.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide has a molecular weight of 430.51 g/mol, XLogP of 2.55, 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-ylmethyl)-N'-[[5-[(S)-hydroxy(thiophen-2-yl)methyl]thiophen-2-yl]methyl]oxamide is sourced from PubChem (CID 97106574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).