[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-(1,3-thiazolidin-3-yl)methanone

C21H18N4O3S — CID 91800665

IUPAC[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C(c1cccc(Nc2ncc(-c3ccc4c(c3)OCO4)cn2)c1)N1CCSC1
InChIInChI=1S/C21H18N4O3S/c26-20(25-6-7-29-12-25)15-2-1-3-17(8-15)24-21-22-10-16(11-23-21)14-4-5-18-19(9-14)28-13-27-18/h1-5,8-11H,6-7,12-13H2,(H,22,23,24)
InChIKeyPIOSLGSVWDZYLG-UHFFFAOYSA-N
MW406.47 g/mol
LogP3.76
Rot. Bonds4

About [3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-(1,3-thiazolidin-3-yl)methanone

[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-(1,3-thiazolidin-3-yl)methanone (PubChem CID 91800665) has the molecular formula C21H18N4O3S and a molecular weight of 406.47 g/mol. Its IUPAC name is [3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-(1,3-thiazolidin-3-yl)methanone.

Molecular Properties

Compound Name[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-(1,3-thiazolidin-3-yl)methanone
PubChem CID91800665
Molecular FormulaC21H18N4O3S
Molecular Weight406.47 g/mol
Exact Mass406.11
IUPAC Name[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-(1,3-thiazolidin-3-yl)methanone
SMILESO=C(c1cccc(Nc2ncc(-c3ccc4c(c3)OCO4)cn2)c1)N1CCSC1
InChIInChI=1S/C21H18N4O3S/c26-20(25-6-7-29-12-25)15-2-1-3-17(8-15)24-21-22-10-16(11-23-21)14-4-5-18-19(9-14)28-13-27-18/h1-5,8-11H,6-7,12-13H2,(H,22,23,24)
InChIKeyPIOSLGSVWDZYLG-UHFFFAOYSA-N
XLogP3.76
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-(1,3-thiazolidin-3-yl)methanone?
The IUPAC name of [3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-(1,3-thiazolidin-3-yl)methanone (CID 91800665) is [3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-(1,3-thiazolidin-3-yl)methanone.
What is the SMILES notation for [3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-(1,3-thiazolidin-3-yl)methanone?
The canonical SMILES for [3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-(1,3-thiazolidin-3-yl)methanone is O=C(c1cccc(Nc2ncc(-c3ccc4c(c3)OCO4)cn2)c1)N1CCSC1.
What is the InChIKey of [3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-(1,3-thiazolidin-3-yl)methanone?
The InChIKey is PIOSLGSVWDZYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O3S/c26-20(25-6-7-29-12-25)15-2-1-3-17(8-15)24-21-22-10-16(11-23-21)14-4-5-18-19(9-14)28-13-27-18/h1-5,8-11H,6-7,12-13H2,(H,22,23,24).
What are the key properties of [3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-(1,3-thiazolidin-3-yl)methanone?
[3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-(1,3-thiazolidin-3-yl)methanone has a molecular weight of 406.47 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[5-(1,3-benzodioxol-5-yl)pyrimidin-2-yl]amino]phenyl]-(1,3-thiazolidin-3-yl)methanone is sourced from PubChem (CID 91800665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).