4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide

C18H21N3O3S — CID 94478472

IUPAC4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
SMILESO=C(NCc1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H21N3O3S/c22-18(19-11-15-2-1-9-25-15)21-7-5-20(6-8-21)12-14-3-4-16-17(10-14)24-13-23-16/h1-4,9-10H,5-8,11-13H2,(H,19,22)
InChIKeyBUEPPMCSTSUQEY-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.50
Rot. Bonds4

About 4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide

4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide (PubChem CID 94478472) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
PubChem CID94478472
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC Name4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
SMILESO=C(NCc1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C18H21N3O3S/c22-18(19-11-15-2-1-9-25-15)21-7-5-20(6-8-21)12-14-3-4-16-17(10-14)24-13-23-16/h1-4,9-10H,5-8,11-13H2,(H,19,22)
InChIKeyBUEPPMCSTSUQEY-UHFFFAOYSA-N
XLogP2.50
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-3-ylmethyl)piperazine-1-carboxamide
CID 119065330
1-(1,3-benzodioxol-5-ylmethyl)-4-(thiophen-2-ylmethyl)piperazine
CID 2838574
4-(1,3-benzodioxol-5-ylmethyl)-N-[(3-chlorophenyl)methyl]piperazine-1-carboxamide
CID 110301206
4-(1,3-benzodioxol-5-ylmethyl)-N-[(6-oxo-1H-pyrimidin-4-yl)methyl]piperazine-1-carboxamide
CID 137028638
4-(1,3-benzodioxol-5-ylmethyl)-N-(1H-pyrazol-5-ylmethyl)piperazine-1-carboxamide
CID 51084994
[2-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 36681795
[6-(1,3-benzodioxol-5-ylmethyl)-6-azaspiro[2.5]octan-2-yl]-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 45171112
7-(1,3-benzodioxol-5-yl)-N-(thiophen-2-ylmethyl)-1,4-thiazepane-4-carboxamide
CID 90630917
4-(1,3-benzodioxol-5-ylmethyl)-N-(3-methyl-1,2-oxazol-5-yl)piperazine-1-carboxamide
CID 51107485
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,5-dihydroxyphenyl)piperazine-1-carboxamide
CID 108895611
N-[(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-3-hydroxy-1-oxopropan-2-yl]thiophene-2-carboxamide
CID 6724675
1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2-[[(S)-phenyl(thiophen-2-yl)methyl]amino]ethanone
CID 31489552

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide (CID 94478472) is 4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide is O=C(NCc1cccs1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide?
The InChIKey is BUEPPMCSTSUQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c22-18(19-11-15-2-1-9-25-15)21-7-5-20(6-8-21)12-14-3-4-16-17(10-14)24-13-23-16/h1-4,9-10H,5-8,11-13H2,(H,19,22).
What are the key properties of 4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide?
4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide has a molecular weight of 359.45 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-ylmethyl)-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 94478472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).