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

C21H24N2O4S — CID 1273302

IUPAC[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone
SMILESCOc1cc(SC)ccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24N2O4S/c1-25-19-12-16(28-2)4-5-17(19)21(24)23-9-7-22(8-10-23)13-15-3-6-18-20(11-15)27-14-26-18/h3-6,11-12H,7-10,13-14H2,1-2H3
InChIKeyJBDKEIFCZUBVRQ-UHFFFAOYSA-N
MW400.50 g/mol
LogP3.10
Rot. Bonds5

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

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone (PubChem CID 1273302) has the molecular formula C21H24N2O4S and a molecular weight of 400.50 g/mol. Its IUPAC name is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone
PubChem CID1273302
Molecular FormulaC21H24N2O4S
Molecular Weight400.50 g/mol
Exact Mass400.15
IUPAC Name[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone
SMILESCOc1cc(SC)ccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24N2O4S/c1-25-19-12-16(28-2)4-5-17(19)21(24)23-9-7-22(8-10-23)13-15-3-6-18-20(11-15)27-14-26-18/h3-6,11-12H,7-10,13-14H2,1-2H3
InChIKeyJBDKEIFCZUBVRQ-UHFFFAOYSA-N
XLogP3.10
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Piperazine, 1-benzoyl-4-piperonyl-
CID 201764
[4-((R)-4-{(S)-1-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenyl]-ethyl}-3-methyl-piperazin-1-yl)-piperidin-1-yl]-(2-methoxy-phenyl)-methanone
CID 44378875
[4-(1,3-Benzodioxol-5-ylmethyl)piperazin-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 1147780
(4-Benzo[1,3]dioxol-5-ylmethylpiperazin-1-yl)(m-tolyl)methanone
CID 709823
[4-((R)-4-{(S)-1-[4-(Benzo[1,3]dioxole-5-sulfonyl)-phenyl]-ethyl}-3-methyl-piperazin-1-yl)-piperidin-1-yl]-benzo[1,3]dioxol-4-yl-methanone
CID 10461523
(4-Benzo[1,3]dioxol-5-ylmethyl-piperazin-1-yl)-(3,5-dimethyl-phenyl)-methanone
CID 1089296
[4-(1,3-Benzodioxol-5-ylmethyl)piperazino](2-thienyl)methanone
CID 670283
(4-Benzylpiperazin-1-yl)-(2-methoxy-4-methylsulfanylphenyl)methanone
CID 1124072
[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-(2,6-dimethoxyphenyl)methanone
CID 647808
[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-[2-(ethylthio)phenyl]methanone
CID 1091334
1-(2,3-Dimethoxybenzoyl)-4-(2-thienylcarbonyl)piperazine
CID 1148081
1-(1,3-Benzodioxol-5-ylcarbonyl)-4-(phenylsulfonyl)piperazine
CID 1247497

Frequently Asked Questions

What is the IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone?
The IUPAC name of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone (CID 1273302) is [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone?
The canonical SMILES for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone is COc1cc(SC)ccc1C(=O)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone?
The InChIKey is JBDKEIFCZUBVRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4S/c1-25-19-12-16(28-2)4-5-17(19)21(24)23-9-7-22(8-10-23)13-15-3-6-18-20(11-15)27-14-26-18/h3-6,11-12H,7-10,13-14H2,1-2H3.
What are the key properties of [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone?
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone has a molecular weight of 400.50 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(2-methoxy-4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 1273302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).