N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide

C21H26N4O4S — CID 16932269

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
SMILESCN1CCN(C(CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c2ccsc2)CC1
InChIInChI=1S/C21H26N4O4S/c1-24-5-7-25(8-6-24)17(16-4-9-30-13-16)12-23-21(27)20(26)22-11-15-2-3-18-19(10-15)29-14-28-18/h2-4,9-10,13,17H,5-8,11-12,14H2,1H3,(H,22,26)(H,23,27)
InChIKeyFSSIIVVMBPFGEP-UHFFFAOYSA-N
MW430.53 g/mol
LogP1.20
Rot. Bonds6

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide (PubChem CID 16932269) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
PubChem CID16932269
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
SMILESCN1CCN(C(CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c2ccsc2)CC1
InChIInChI=1S/C21H26N4O4S/c1-24-5-7-25(8-6-24)17(16-4-9-30-13-16)12-23-21(27)20(26)22-11-15-2-3-18-19(10-15)29-14-28-18/h2-4,9-10,13,17H,5-8,11-12,14H2,1H3,(H,22,26)(H,23,27)
InChIKeyFSSIIVVMBPFGEP-UHFFFAOYSA-N
XLogP1.20
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 51.20
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'-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]oxamide
CID 40847894
N'-[2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-chlorophenyl)methyl]oxamide
CID 18574653
N'-[(2R)-2-(1,3-benzodioxol-5-yl)-2-(4-methylpiperazin-1-yl)ethyl]-N-[(4-methoxyphenyl)methyl]oxamide
CID 30633068
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-[4-(dimethylamino)phenyl]-2-pyrrolidin-1-ylethyl]oxamide
CID 41398241
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2S)-2-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-2-pyrrolidin-1-ylethyl]oxamide
CID 40948017
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(2-hydroxyethoxy)-2-thiophen-3-ylethyl]oxamide
CID 122162650
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(2R)-2-(1-methyl-2,3-dihydroindol-5-yl)-2-morpholin-4-ylethyl]oxamide
CID 30576318
1-[(3,4-dimethoxyphenyl)methyl]-3-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]urea
CID 30606508
N'-(5-methyl-1,2-oxazol-3-yl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide
CID 30605445
2-(4-chlorophenyl)-N-[(2R)-2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]acetamide
CID 30604637
N-[(4-fluorophenyl)methyl]-N'-[(2R)-2-pyrrolidin-1-yl-2-thiophen-3-ylethyl]oxamide
CID 40848634
N-[(4-chlorophenyl)methyl]-N'-(2-morpholin-4-yl-2-thiophen-3-ylethyl)oxamide
CID 16932433

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide (CID 16932269) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide is CN1CCN(C(CNC(=O)C(=O)NCc2ccc3c(c2)OCO3)c2ccsc2)CC1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide?
The InChIKey is FSSIIVVMBPFGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-24-5-7-25(8-6-24)17(16-4-9-30-13-16)12-23-21(27)20(26)22-11-15-2-3-18-19(10-15)29-14-28-18/h2-4,9-10,13,17H,5-8,11-12,14H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide has a molecular weight of 430.53 g/mol, XLogP of 1.20, 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'-[2-(4-methylpiperazin-1-yl)-2-thiophen-3-ylethyl]oxamide is sourced from PubChem (CID 16932269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).