2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one

C24H27N3O6S — CID 20996803

IUPAC2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one
SMILESCC1(C)CS(=O)(=O)N(c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)C1=O
InChIInChI=1S/C24H27N3O6S/c1-24(2)15-34(30,31)27(23(24)29)19-6-4-18(5-7-19)22(28)26-11-9-25(10-12-26)14-17-3-8-20-21(13-17)33-16-32-20/h3-8,13H,9-12,14-16H2,1-2H3
InChIKeyMOVJZXFZHUFDLC-UHFFFAOYSA-N
MW485.56 g/mol
LogP2.08
Rot. Bonds4

About 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one

2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one (PubChem CID 20996803) has the molecular formula C24H27N3O6S and a molecular weight of 485.56 g/mol. Its IUPAC name is 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one.

Molecular Properties

Compound Name2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one
PubChem CID20996803
Molecular FormulaC24H27N3O6S
Molecular Weight485.56 g/mol
Exact Mass485.16
IUPAC Name2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one
SMILESCC1(C)CS(=O)(=O)N(c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)C1=O
InChIInChI=1S/C24H27N3O6S/c1-24(2)15-34(30,31)27(23(24)29)19-6-4-18(5-7-19)22(28)26-11-9-25(10-12-26)14-17-3-8-20-21(13-17)33-16-32-20/h3-8,13H,9-12,14-16H2,1-2H3
InChIKeyMOVJZXFZHUFDLC-UHFFFAOYSA-N
XLogP2.08
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-(methylsulfanylmethyl)phenyl]methanone
CID 17401616
N-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-N-methylmethanesulfonamide
CID 1085603
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(4-nitrophenyl)methanone;oxalic acid
CID 90483550
[4-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 31361933
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 3923254
(6-amino-3-pyridinyl)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]methanone
CID 110854155
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110691102
1,3-benzodioxol-5-yl-(4-benzylpiperazin-1-yl)methanone
CID 803605
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1,2-oxazol-4-yl)methanone
CID 110854108
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]methanone
CID 25440664
2-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]isoindole-1,3-dione
CID 19293071
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[4-[(2,3,5,6-tetrafluorophenoxy)methyl]phenyl]methanone
CID 19293180

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one?
The IUPAC name of 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one (CID 20996803) is 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one.
What is the SMILES notation for 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one?
The canonical SMILES for 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one is CC1(C)CS(=O)(=O)N(c2ccc(C(=O)N3CCN(Cc4ccc5c(c4)OCO5)CC3)cc2)C1=O.
What is the InChIKey of 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one?
The InChIKey is MOVJZXFZHUFDLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O6S/c1-24(2)15-34(30,31)27(23(24)29)19-6-4-18(5-7-19)22(28)26-11-9-25(10-12-26)14-17-3-8-20-21(13-17)33-16-32-20/h3-8,13H,9-12,14-16H2,1-2H3.
What are the key properties of 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one?
2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one has a molecular weight of 485.56 g/mol, XLogP of 2.08, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(1,3-benzodioxol-5-ylmethyl)piperazine-1-carbonyl]phenyl]-4,4-dimethyl-1,1-dioxo-1,2-thiazolidin-3-one is sourced from PubChem (CID 20996803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).