N-(1,1-dioxothian-4-yl)-4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-(2-methylsulfanylethyl)-4-oxobutanamide

C21H38N2O5S2 — CID 163962826

IUPACN-(1,1-dioxothian-4-yl)-4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-(2-methylsulfanylethyl)-4-oxobutanamide
SMILESCSCCC(CC(=O)C1CC(C)(C)N(O)C(C)(C)C1)C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C21H38N2O5S2/c1-20(2)13-16(14-21(3,4)23(20)26)18(24)12-15(6-9-29-5)19(25)22-17-7-10-30(27,28)11-8-17/h15-17,26H,6-14H2,1-5H3,(H,22,25)
InChIKeySJAOVAQQFISLMT-UHFFFAOYSA-N
MW462.68 g/mol
LogP2.67
Rot. Bonds8

About N-(1,1-dioxothian-4-yl)-4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-(2-methylsulfanylethyl)-4-oxobutanamide

N-(1,1-dioxothian-4-yl)-4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-(2-methylsulfanylethyl)-4-oxobutanamide (PubChem CID 163962826) has the molecular formula C21H38N2O5S2 and a molecular weight of 462.68 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-(2-methylsulfanylethyl)-4-oxobutanamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-(2-methylsulfanylethyl)-4-oxobutanamide
PubChem CID163962826
Molecular FormulaC21H38N2O5S2
Molecular Weight462.68 g/mol
Exact Mass462.22
IUPAC NameN-(1,1-dioxothian-4-yl)-4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-(2-methylsulfanylethyl)-4-oxobutanamide
SMILESCSCCC(CC(=O)C1CC(C)(C)N(O)C(C)(C)C1)C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C21H38N2O5S2/c1-20(2)13-16(14-21(3,4)23(20)26)18(24)12-15(6-9-29-5)19(25)22-17-7-10-30(27,28)11-8-17/h15-17,26H,6-14H2,1-5H3,(H,22,25)
InChIKeySJAOVAQQFISLMT-UHFFFAOYSA-N
XLogP2.67
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.68
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-(2-methylsulfanylethyl)-4-oxobutanamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-(2-methylsulfanylethyl)-4-oxobutanamide (CID 163962826) is N-(1,1-dioxothian-4-yl)-4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-(2-methylsulfanylethyl)-4-oxobutanamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-(2-methylsulfanylethyl)-4-oxobutanamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-(2-methylsulfanylethyl)-4-oxobutanamide is CSCCC(CC(=O)C1CC(C)(C)N(O)C(C)(C)C1)C(=O)NC1CCS(=O)(=O)CC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-(2-methylsulfanylethyl)-4-oxobutanamide?
The InChIKey is SJAOVAQQFISLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O5S2/c1-20(2)13-16(14-21(3,4)23(20)26)18(24)12-15(6-9-29-5)19(25)22-17-7-10-30(27,28)11-8-17/h15-17,26H,6-14H2,1-5H3,(H,22,25).
What are the key properties of N-(1,1-dioxothian-4-yl)-4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-(2-methylsulfanylethyl)-4-oxobutanamide?
N-(1,1-dioxothian-4-yl)-4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-(2-methylsulfanylethyl)-4-oxobutanamide has a molecular weight of 462.68 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-4-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-(2-methylsulfanylethyl)-4-oxobutanamide is sourced from PubChem (CID 163962826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).