(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazolidine-3-carboxamide

C24H30N2O3S — CID 93115048

IUPAC(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazolidine-3-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N1CCS[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H30N2O3S/c1-15(2)18-6-5-7-19(16(3)4)22(18)25-24(27)26-10-13-30-23(26)17-8-9-20-21(14-17)29-12-11-28-20/h5-9,14-16,23H,10-13H2,1-4H3,(H,25,27)/t23-/m0/s1
InChIKeyGXEHSBTWPYYXDY-QHCPKHFHSA-N
MW426.58 g/mol
LogP5.98
Rot. Bonds4

About (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazolidine-3-carboxamide

(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazolidine-3-carboxamide (PubChem CID 93115048) has the molecular formula C24H30N2O3S and a molecular weight of 426.58 g/mol. Its IUPAC name is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazolidine-3-carboxamide.

Molecular Properties

Compound Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazolidine-3-carboxamide
PubChem CID93115048
Molecular FormulaC24H30N2O3S
Molecular Weight426.58 g/mol
Exact Mass426.20
IUPAC Name(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazolidine-3-carboxamide
SMILESCC(C)c1cccc(C(C)C)c1NC(=O)N1CCS[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C24H30N2O3S/c1-15(2)18-6-5-7-19(16(3)4)22(18)25-24(27)26-10-13-30-23(26)17-8-9-20-21(14-17)29-12-11-28-20/h5-9,14-16,23H,10-13H2,1-4H3,(H,25,27)/t23-/m0/s1
InChIKeyGXEHSBTWPYYXDY-QHCPKHFHSA-N
XLogP5.98
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.58
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2,6-di(propan-2-yl)phenyl]-2-(4-propan-2-ylphenyl)-1,3-thiazolidine-3-carboxamide
CID 5077872
N-[2,6-di(propan-2-yl)phenyl]-2-pyridin-4-yl-1,3-thiazolidine-3-carboxamide
CID 4122969
N-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide
CID 4062612
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-naphthalen-1-yl-1,3-thiazolidine-3-carboxamide
CID 4197593
1-[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidin-3-yl]-2-methylpropan-1-one
CID 815526
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(4-ethylphenyl)-1,3-thiazolidine-3-carboxamide
CID 42781183
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[3-(trifluoromethyl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 4107138
(2S)-N-(4-cyanophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carboxamide
CID 1025146
2-(1,3-benzodioxol-5-yl)-N-phenyl-1,3-thiazolidine-3-carboxamide
CID 5114817
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-phenyl-1,3-thiazolidine-3-carboxamide
CID 122329146
2-(2,4-dichlorophenyl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazolidine-3-carboxamide
CID 3418424
ethyl 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-thiazolidine-3-carbonyl]amino]benzoate
CID 1031440

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazolidine-3-carboxamide?
The IUPAC name of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazolidine-3-carboxamide (CID 93115048) is (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazolidine-3-carboxamide.
What is the SMILES notation for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazolidine-3-carboxamide?
The canonical SMILES for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazolidine-3-carboxamide is CC(C)c1cccc(C(C)C)c1NC(=O)N1CCS[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazolidine-3-carboxamide?
The InChIKey is GXEHSBTWPYYXDY-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H30N2O3S/c1-15(2)18-6-5-7-19(16(3)4)22(18)25-24(27)26-10-13-30-23(26)17-8-9-20-21(14-17)29-12-11-28-20/h5-9,14-16,23H,10-13H2,1-4H3,(H,25,27)/t23-/m0/s1.
What are the key properties of (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazolidine-3-carboxamide?
(2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazolidine-3-carboxamide has a molecular weight of 426.58 g/mol, XLogP of 5.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2,6-di(propan-2-yl)phenyl]-1,3-thiazolidine-3-carboxamide is sourced from PubChem (CID 93115048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).