N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]acetamide

C18H22N6O5 — CID 166004962

IUPACN-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]acetamide
SMILESCOc1cc2c(cc1NC(=O)CN1CCN(C(=O)c3cn(C)nn3)CC1)OCO2
InChIInChI=1S/C18H22N6O5/c1-22-9-13(20-21-22)18(26)24-5-3-23(4-6-24)10-17(25)19-12-7-15-16(29-11-28-15)8-14(12)27-2/h7-9H,3-6,10-11H2,1-2H3,(H,19,25)
InChIKeyHVJTZXWMIFTECV-UHFFFAOYSA-N
MW402.41 g/mol
LogP-0.05
Rot. Bonds5

About N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]acetamide

N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]acetamide (PubChem CID 166004962) has the molecular formula C18H22N6O5 and a molecular weight of 402.41 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]acetamide
PubChem CID166004962
Molecular FormulaC18H22N6O5
Molecular Weight402.41 g/mol
Exact Mass402.17
IUPAC NameN-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]acetamide
SMILESCOc1cc2c(cc1NC(=O)CN1CCN(C(=O)c3cn(C)nn3)CC1)OCO2
InChIInChI=1S/C18H22N6O5/c1-22-9-13(20-21-22)18(26)24-5-3-23(4-6-24)10-17(25)19-12-7-15-16(29-11-28-15)8-14(12)27-2/h7-9H,3-6,10-11H2,1-2H3,(H,19,25)
InChIKeyHVJTZXWMIFTECV-UHFFFAOYSA-N
XLogP-0.05
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.41
LogP ≤ 5-0.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[5-(methoxymethyl)-1,2-oxazole-3-carbonyl]piperazin-1-yl]acetamide
CID 147880604
N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1H-pyrazole-5-carbonyl)piperazin-1-yl]acetamide
CID 166004921
2-[4-(3-fluorobenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
CID 166004891
2-[4-(3,4-dihydroxybenzoyl)piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
CID 166005006
N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[2-(oxan-4-yl)acetyl]piperazin-1-yl]acetamide
CID 152934431
2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
CID 166005024
2-[4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl]-N-(6-methoxy-1,3-benzodioxol-5-yl)acetamide
CID 166004983
N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-[(2R)-5-oxooxolane-2-carbonyl]piperazin-1-yl]acetamide
CID 147307596
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]acetamide
CID 35229072
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(5-methyl-1,2-oxazole-3-carbonyl)piperazin-1-yl]acetamide
CID 166004955
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-(4-benzoylpiperazin-1-yl)acetamide
CID 9223352
N-(6-acetyl-1,3-benzodioxol-5-yl)-2-[4-(2-fluorobenzoyl)piperazin-1-yl]acetamide
CID 166004980

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]acetamide?
The IUPAC name of N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]acetamide (CID 166004962) is N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]acetamide.
What is the SMILES notation for N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]acetamide?
The canonical SMILES for N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]acetamide is COc1cc2c(cc1NC(=O)CN1CCN(C(=O)c3cn(C)nn3)CC1)OCO2.
What is the InChIKey of N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]acetamide?
The InChIKey is HVJTZXWMIFTECV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O5/c1-22-9-13(20-21-22)18(26)24-5-3-23(4-6-24)10-17(25)19-12-7-15-16(29-11-28-15)8-14(12)27-2/h7-9H,3-6,10-11H2,1-2H3,(H,19,25).
What are the key properties of N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]acetamide?
N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]acetamide has a molecular weight of 402.41 g/mol, XLogP of -0.05, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzodioxol-5-yl)-2-[4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 166004962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).