4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-indazol-6-yl)piperazine-1-carboxamide

C20H21N5O3 — CID 72850721

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-indazol-6-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2cn[nH]c2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H21N5O3/c26-20(22-16-3-2-15-11-21-23-17(15)10-16)25-7-5-24(6-8-25)12-14-1-4-18-19(9-14)28-13-27-18/h1-4,9-11H,5-8,12-13H2,(H,21,23)(H,22,26)
InChIKeyAGGQRAXLJNPPRU-UHFFFAOYSA-N
MW379.42 g/mol
LogP2.64
Rot. Bonds3

About 4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-indazol-6-yl)piperazine-1-carboxamide

4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-indazol-6-yl)piperazine-1-carboxamide (PubChem CID 72850721) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-indazol-6-yl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-indazol-6-yl)piperazine-1-carboxamide
PubChem CID72850721
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-indazol-6-yl)piperazine-1-carboxamide
SMILESO=C(Nc1ccc2cn[nH]c2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C20H21N5O3/c26-20(22-16-3-2-15-11-21-23-17(15)10-16)25-7-5-24(6-8-25)12-14-1-4-18-19(9-14)28-13-27-18/h1-4,9-11H,5-8,12-13H2,(H,21,23)(H,22,26)
InChIKeyAGGQRAXLJNPPRU-UHFFFAOYSA-N
XLogP2.64
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1343320
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dihydroxyphenyl)piperazine-1-carboxamide
CID 108895611
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dimethoxyphenyl)piperazine-1-carboxamide
CID 108866282
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-bromophenyl)piperazine-1-carboxamide
CID 3570763
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-chlorophenyl)piperazine-1-carboxamide
CID 1079402
4-(1,3-benzodioxol-5-ylmethyl)-N-(1,2-oxazol-5-yl)piperazine-1-carboxamide
CID 108814212
4-(1,3-benzodioxol-5-ylmethyl)-N-(4-propan-2-yloxyphenyl)piperazine-1-carboxamide
CID 108989994
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methyl-1,2-oxazol-5-yl)piperazine-1-carboxamide
CID 51107485
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 17087387
N-(1,3-benzodioxol-5-yl)-2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]acetamide
CID 1158540
4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide
CID 51084994
4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
CID 17087357

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-indazol-6-yl)piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-indazol-6-yl)piperazine-1-carboxamide (CID 72850721) is 4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-indazol-6-yl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-indazol-6-yl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-indazol-6-yl)piperazine-1-carboxamide is O=C(Nc1ccc2cn[nH]c2c1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-indazol-6-yl)piperazine-1-carboxamide?
The InChIKey is AGGQRAXLJNPPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5O3/c26-20(22-16-3-2-15-11-21-23-17(15)10-16)25-7-5-24(6-8-25)12-14-1-4-18-19(9-14)28-13-27-18/h1-4,9-11H,5-8,12-13H2,(H,21,23)(H,22,26).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-indazol-6-yl)piperazine-1-carboxamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-indazol-6-yl)piperazine-1-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 2.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-indazol-6-yl)piperazine-1-carboxamide is sourced from PubChem (CID 72850721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).