4-[[2-[5-(1,3-benzodioxol-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide

C22H28N4O6S — CID 70674118

IUPAC4-[[2-[5-(1,3-benzodioxol-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)CN1CCN(c4ccc5c(c4)OCO5)S1(=O)=O)C(C3)C2
InChIInChI=1S/C22H28N4O6S/c23-21(28)22-8-13-5-14(9-22)20(15(6-13)10-22)24-19(27)11-25-3-4-26(33(25,29)30)16-1-2-17-18(7-16)32-12-31-17/h1-2,7,13-15,20H,3-6,8-12H2,(H2,23,28)(H,24,27)
InChIKeyVUKIAEQHQONGIF-UHFFFAOYSA-N
MW476.56 g/mol
LogP0.58
Rot. Bonds5

About 4-[[2-[5-(1,3-benzodioxol-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide

4-[[2-[5-(1,3-benzodioxol-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide (PubChem CID 70674118) has the molecular formula C22H28N4O6S and a molecular weight of 476.56 g/mol. Its IUPAC name is 4-[[2-[5-(1,3-benzodioxol-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide.

Molecular Properties

Compound Name4-[[2-[5-(1,3-benzodioxol-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide
PubChem CID70674118
Molecular FormulaC22H28N4O6S
Molecular Weight476.56 g/mol
Exact Mass476.17
IUPAC Name4-[[2-[5-(1,3-benzodioxol-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide
SMILESNC(=O)C12CC3CC(C1)C(NC(=O)CN1CCN(c4ccc5c(c4)OCO5)S1(=O)=O)C(C3)C2
InChIInChI=1S/C22H28N4O6S/c23-21(28)22-8-13-5-14(9-22)20(15(6-13)10-22)24-19(27)11-25-3-4-26(33(25,29)30)16-1-2-17-18(7-16)32-12-31-17/h1-2,7,13-15,20H,3-6,8-12H2,(H2,23,28)(H,24,27)
InChIKeyVUKIAEQHQONGIF-UHFFFAOYSA-N
XLogP0.58
TPSA131.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[5-(1,3-benzodioxol-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide?
The IUPAC name of 4-[[2-[5-(1,3-benzodioxol-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide (CID 70674118) is 4-[[2-[5-(1,3-benzodioxol-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide.
What is the SMILES notation for 4-[[2-[5-(1,3-benzodioxol-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide?
The canonical SMILES for 4-[[2-[5-(1,3-benzodioxol-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide is NC(=O)C12CC3CC(C1)C(NC(=O)CN1CCN(c4ccc5c(c4)OCO5)S1(=O)=O)C(C3)C2.
What is the InChIKey of 4-[[2-[5-(1,3-benzodioxol-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide?
The InChIKey is VUKIAEQHQONGIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O6S/c23-21(28)22-8-13-5-14(9-22)20(15(6-13)10-22)24-19(27)11-25-3-4-26(33(25,29)30)16-1-2-17-18(7-16)32-12-31-17/h1-2,7,13-15,20H,3-6,8-12H2,(H2,23,28)(H,24,27).
What are the key properties of 4-[[2-[5-(1,3-benzodioxol-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide?
4-[[2-[5-(1,3-benzodioxol-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide has a molecular weight of 476.56 g/mol, XLogP of 0.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[5-(1,3-benzodioxol-5-yl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetyl]amino]adamantane-1-carboxamide is sourced from PubChem (CID 70674118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).