4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-propan-2-ylpiperazine-1-carboxamide

C21H30N4O4S — CID 42814747

IUPAC4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(CCN2C(=O)CSC2c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H30N4O4S/c1-15(2)22-21(27)24-8-5-23(6-9-24)7-10-25-19(26)14-30-20(25)16-3-4-17-18(13-16)29-12-11-28-17/h3-4,13,15,20H,5-12,14H2,1-2H3,(H,22,27)
InChIKeyHTDBCIFLZPMBFD-UHFFFAOYSA-N
MW434.56 g/mol
LogP1.77
Rot. Bonds5

About 4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-propan-2-ylpiperazine-1-carboxamide

4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-propan-2-ylpiperazine-1-carboxamide (PubChem CID 42814747) has the molecular formula C21H30N4O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-propan-2-ylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-propan-2-ylpiperazine-1-carboxamide
PubChem CID42814747
Molecular FormulaC21H30N4O4S
Molecular Weight434.56 g/mol
Exact Mass434.20
IUPAC Name4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-propan-2-ylpiperazine-1-carboxamide
SMILESCC(C)NC(=O)N1CCN(CCN2C(=O)CSC2c2ccc3c(c2)OCCO3)CC1
InChIInChI=1S/C21H30N4O4S/c1-15(2)22-21(27)24-8-5-23(6-9-24)7-10-25-19(26)14-30-20(25)16-3-4-17-18(13-16)29-12-11-28-17/h3-4,13,15,20H,5-12,14H2,1-2H3,(H,22,27)
InChIKeyHTDBCIFLZPMBFD-UHFFFAOYSA-N
XLogP1.77
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.56
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-hydroxyethyl)-1,3-thiazolidin-4-one
CID 3841228
ethyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1,3-thiazolidin-3-yl]propanoate
CID 3801896
3-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-4-one
CID 3804922
4-[2-[2-(3,4-dimethoxyphenyl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-(2-methoxyphenyl)piperazine-1-carboxamide
CID 42814748
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-(2-pyrrolidin-1-ylethyl)-1,3-thiazolidin-4-one
CID 24712106
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 51274173
4-(2-morpholin-4-ylethyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 113073717
2-(1,3-benzodioxol-5-yl)-3-(2-piperidin-1-ium-1-ylethyl)-1,3-thiazolidin-4-one
CID 3692735
4-(3-benzyl-4-oxo-1,3-thiazolidin-2-yl)-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 133167509
3-(2-morpholin-4-ylethyl)-2-(4-pyrrolidin-1-ylphenyl)-1,3-thiazolidin-4-one
CID 23818738
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-methylpropan-1-one
CID 815526
2-[2-(1,3-benzodioxol-5-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl-diethyl-methylazanium iodide
CID 134108977

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-propan-2-ylpiperazine-1-carboxamide?
The IUPAC name of 4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-propan-2-ylpiperazine-1-carboxamide (CID 42814747) is 4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-propan-2-ylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-propan-2-ylpiperazine-1-carboxamide?
The canonical SMILES for 4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-propan-2-ylpiperazine-1-carboxamide is CC(C)NC(=O)N1CCN(CCN2C(=O)CSC2c2ccc3c(c2)OCCO3)CC1.
What is the InChIKey of 4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-propan-2-ylpiperazine-1-carboxamide?
The InChIKey is HTDBCIFLZPMBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O4S/c1-15(2)22-21(27)24-8-5-23(6-9-24)7-10-25-19(26)14-30-20(25)16-3-4-17-18(13-16)29-12-11-28-17/h3-4,13,15,20H,5-12,14H2,1-2H3,(H,22,27).
What are the key properties of 4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-propan-2-ylpiperazine-1-carboxamide?
4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-propan-2-ylpiperazine-1-carboxamide has a molecular weight of 434.56 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-1,3-thiazolidin-3-yl]ethyl]-N-propan-2-ylpiperazine-1-carboxamide is sourced from PubChem (CID 42814747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).