(4R)-N-tert-butyl-3-[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-1,3-thiazolidine-4-carboxamide

C20H26N2O4S — CID 124857404

IUPAC(4R)-N-tert-butyl-3-[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@@H]1C[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H26N2O4S/c1-20(2,3)21-18(23)15-10-27-11-22(15)19(24)14-9-13(14)12-4-5-16-17(8-12)26-7-6-25-16/h4-5,8,13-15H,6-7,9-11H2,1-3H3,(H,21,23)/t13-,14+,15-/m0/s1
InChIKeyCMMJJYDDZULSGY-ZNMIVQPWSA-N
MW390.51 g/mol
LogP2.38
Rot. Bonds3

About (4R)-N-tert-butyl-3-[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-1,3-thiazolidine-4-carboxamide

(4R)-N-tert-butyl-3-[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-1,3-thiazolidine-4-carboxamide (PubChem CID 124857404) has the molecular formula C20H26N2O4S and a molecular weight of 390.51 g/mol. Its IUPAC name is (4R)-N-tert-butyl-3-[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-1,3-thiazolidine-4-carboxamide.

Molecular Properties

Compound Name(4R)-N-tert-butyl-3-[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-1,3-thiazolidine-4-carboxamide
PubChem CID124857404
Molecular FormulaC20H26N2O4S
Molecular Weight390.51 g/mol
Exact Mass390.16
IUPAC Name(4R)-N-tert-butyl-3-[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-1,3-thiazolidine-4-carboxamide
SMILESCC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@@H]1C[C@H]1c1ccc2c(c1)OCCO2
InChIInChI=1S/C20H26N2O4S/c1-20(2,3)21-18(23)15-10-27-11-22(15)19(24)14-9-13(14)12-4-5-16-17(8-12)26-7-6-25-16/h4-5,8,13-15H,6-7,9-11H2,1-3H3,(H,21,23)/t13-,14+,15-/m0/s1
InChIKeyCMMJJYDDZULSGY-ZNMIVQPWSA-N
XLogP2.38
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R)-N-tert-butyl-3-[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-1,3-thiazolidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4R)-N-tert-butyl-3-[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-1,3-thiazolidine-4-carboxamide?
The IUPAC name of (4R)-N-tert-butyl-3-[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-1,3-thiazolidine-4-carboxamide (CID 124857404) is (4R)-N-tert-butyl-3-[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-1,3-thiazolidine-4-carboxamide.
What is the SMILES notation for (4R)-N-tert-butyl-3-[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-1,3-thiazolidine-4-carboxamide?
The canonical SMILES for (4R)-N-tert-butyl-3-[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-1,3-thiazolidine-4-carboxamide is CC(C)(C)NC(=O)[C@@H]1CSCN1C(=O)[C@@H]1C[C@H]1c1ccc2c(c1)OCCO2.
What is the InChIKey of (4R)-N-tert-butyl-3-[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-1,3-thiazolidine-4-carboxamide?
The InChIKey is CMMJJYDDZULSGY-ZNMIVQPWSA-N. The full InChI is InChI=1S/C20H26N2O4S/c1-20(2,3)21-18(23)15-10-27-11-22(15)19(24)14-9-13(14)12-4-5-16-17(8-12)26-7-6-25-16/h4-5,8,13-15H,6-7,9-11H2,1-3H3,(H,21,23)/t13-,14+,15-/m0/s1.
What are the key properties of (4R)-N-tert-butyl-3-[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-1,3-thiazolidine-4-carboxamide?
(4R)-N-tert-butyl-3-[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-1,3-thiazolidine-4-carboxamide has a molecular weight of 390.51 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-N-tert-butyl-3-[(1R,2R)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropanecarbonyl]-1,3-thiazolidine-4-carboxamide is sourced from PubChem (CID 124857404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).