N-(1,3-benzodioxol-5-yl)-4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]thiane-4-carboxamide

C23H22N2O6S — CID 1495312

IUPACN-(1,3-benzodioxol-5-yl)-4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]thiane-4-carboxamide
SMILESO=C1C[C@H](c2ccc3c(c2)OCO3)N1C1(C(=O)Nc2ccc3c(c2)OCO3)CCSCC1
InChIInChI=1S/C23H22N2O6S/c26-21-11-16(14-1-3-17-19(9-14)30-12-28-17)25(21)23(5-7-32-8-6-23)22(27)24-15-2-4-18-20(10-15)31-13-29-18/h1-4,9-10,16H,5-8,11-13H2,(H,24,27)/t16-/m1/s1
InChIKeyXKABIDGTAXTFIS-MRXNPFEDSA-N
MW454.50 g/mol
LogP3.32
Rot. Bonds4

About N-(1,3-benzodioxol-5-yl)-4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]thiane-4-carboxamide

N-(1,3-benzodioxol-5-yl)-4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]thiane-4-carboxamide (PubChem CID 1495312) has the molecular formula C23H22N2O6S and a molecular weight of 454.50 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]thiane-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]thiane-4-carboxamide
PubChem CID1495312
Molecular FormulaC23H22N2O6S
Molecular Weight454.50 g/mol
Exact Mass454.12
IUPAC NameN-(1,3-benzodioxol-5-yl)-4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]thiane-4-carboxamide
SMILESO=C1C[C@H](c2ccc3c(c2)OCO3)N1C1(C(=O)Nc2ccc3c(c2)OCO3)CCSCC1
InChIInChI=1S/C23H22N2O6S/c26-21-11-16(14-1-3-17-19(9-14)30-12-28-17)25(21)23(5-7-32-8-6-23)22(27)24-15-2-4-18-20(10-15)31-13-29-18/h1-4,9-10,16H,5-8,11-13H2,(H,24,27)/t16-/m1/s1
InChIKeyXKABIDGTAXTFIS-MRXNPFEDSA-N
XLogP3.32
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.50
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-yl)-1-[2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]cyclopentane-1-carboxamide
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CID 1493716
N-(1,3-benzodioxol-5-yl)-1-[2-(4-fluorophenyl)-4-oxoazetidin-1-yl]cyclopentane-1-carboxamide
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N-[1-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]cyclohexyl]-4-(dimethylamino)benzamide
CID 1493626
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CID 40846595
N-(1,3-benzodioxol-5-yl)-2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]thiane-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]thiane-4-carboxamide (CID 1495312) is N-(1,3-benzodioxol-5-yl)-4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]thiane-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]thiane-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]thiane-4-carboxamide is O=C1C[C@H](c2ccc3c(c2)OCO3)N1C1(C(=O)Nc2ccc3c(c2)OCO3)CCSCC1.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]thiane-4-carboxamide?
The InChIKey is XKABIDGTAXTFIS-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H22N2O6S/c26-21-11-16(14-1-3-17-19(9-14)30-12-28-17)25(21)23(5-7-32-8-6-23)22(27)24-15-2-4-18-20(10-15)31-13-29-18/h1-4,9-10,16H,5-8,11-13H2,(H,24,27)/t16-/m1/s1.
What are the key properties of N-(1,3-benzodioxol-5-yl)-4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]thiane-4-carboxamide?
N-(1,3-benzodioxol-5-yl)-4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]thiane-4-carboxamide has a molecular weight of 454.50 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-4-[(2R)-2-(1,3-benzodioxol-5-yl)-4-oxoazetidin-1-yl]thiane-4-carboxamide is sourced from PubChem (CID 1495312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).