[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone

C21H24N2O3S — CID 1091334

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
SMILESCCSc1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24N2O3S/c1-2-27-20-6-4-3-5-17(20)21(24)23-11-9-22(10-12-23)14-16-7-8-18-19(13-16)26-15-25-18/h3-8,13H,2,9-12,14-15H2,1H3
InChIKeyKBSRJCKRTGVLKD-UHFFFAOYSA-N
MW384.50 g/mol
LogP3.49
Rot. Bonds5

About [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone (PubChem CID 1091334) has the molecular formula C21H24N2O3S and a molecular weight of 384.50 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
PubChem CID1091334
Molecular FormulaC21H24N2O3S
Molecular Weight384.50 g/mol
Exact Mass384.15
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone
SMILESCCSc1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24N2O3S/c1-2-27-20-6-4-3-5-17(20)21(24)23-11-9-22(10-12-23)14-16-7-8-18-19(13-16)26-15-25-18/h3-8,13H,2,9-12,14-15H2,1H3
InChIKeyKBSRJCKRTGVLKD-UHFFFAOYSA-N
XLogP3.49
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Benzo[1,3]dioxol-5-yl-(4-benzyl-piperidin-1-yl)-methanone
CID 669592
Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
(4-Benzo[1,3]dioxol-5-ylmethylpiperazin-1-yl)(m-tolyl)methanone
CID 709823
4-[(S)-((2S,5R)-4-Benzo[1,3]dioxol-5-ylmethyl-2,5-dimethyl-piperazin-1-yl)-phenyl-methyl]-N,N-diethyl-benzamide
CID 9871102
(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-(3,5-dimethyl-phenyl)-methanone
CID 1089296
4-(1,3-benzodioxol-5-ylcarbonyl)-N,N-dimethyl-1-piperazinesulfonamide
CID 6493503
N-Methyl-N-(phenylmethyl)-1,3-benzodioxole-5-carboxamide
CID 654191
[4-(1,3-Benzodioxol-5-ylmethyl)piperazino](2-thienyl)methanone
CID 670283
N-[(3,4-dimethoxyphenyl)methyl]-N-[(Z)-(3-oxo-1-benzothiophen-2-ylidene)methyl]formamide
CID 1049842
(Z)-N-(3,4-dimethoxyphenethyl)-N-((3-oxobenzo[b]thiophen-2(3H)-ylidene)methyl)acetamide
CID 1106416
N-{[3-(5-{[(3S)-3-methyl-1-piperazinyl]methyl}-2-thienyl)phenyl]methyl}-1,3-benzodioxole-5-carboxamide
CID 44573305
[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-(2,3,4,5-tetrafluorophenyl)methanone;hydrochloride
CID 16237676

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone (CID 1091334) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone is CCSc1ccccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone?
The InChIKey is KBSRJCKRTGVLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S/c1-2-27-20-6-4-3-5-17(20)21(24)23-11-9-22(10-12-23)14-16-7-8-18-19(13-16)26-15-25-18/h3-8,13H,2,9-12,14-15H2,1H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone has a molecular weight of 384.50 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-ethylsulfanylphenyl)methanone is sourced from PubChem (CID 1091334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).