N-(1,1-dioxothian-4-yl)-2-(2-methylsulfanylethyl)-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanamide

C22H40N2O4S2 — CID 163549119

IUPACN-(1,1-dioxothian-4-yl)-2-(2-methylsulfanylethyl)-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanamide
SMILESCSCCC(CC(=O)C1CC(C)(C)N(C)C(C)(C)C1)C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C22H40N2O4S2/c1-21(2)14-17(15-22(3,4)24(21)5)19(25)13-16(7-10-29-6)20(26)23-18-8-11-30(27,28)12-9-18/h16-18H,7-15H2,1-6H3,(H,23,26)
InChIKeyIOIXSTKZDINCFU-UHFFFAOYSA-N
MW460.71 g/mol
LogP2.91
Rot. Bonds8

About N-(1,1-dioxothian-4-yl)-2-(2-methylsulfanylethyl)-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanamide

N-(1,1-dioxothian-4-yl)-2-(2-methylsulfanylethyl)-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanamide (PubChem CID 163549119) has the molecular formula C22H40N2O4S2 and a molecular weight of 460.71 g/mol. Its IUPAC name is N-(1,1-dioxothian-4-yl)-2-(2-methylsulfanylethyl)-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanamide.

Molecular Properties

Compound NameN-(1,1-dioxothian-4-yl)-2-(2-methylsulfanylethyl)-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanamide
PubChem CID163549119
Molecular FormulaC22H40N2O4S2
Molecular Weight460.71 g/mol
Exact Mass460.24
IUPAC NameN-(1,1-dioxothian-4-yl)-2-(2-methylsulfanylethyl)-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanamide
SMILESCSCCC(CC(=O)C1CC(C)(C)N(C)C(C)(C)C1)C(=O)NC1CCS(=O)(=O)CC1
InChIInChI=1S/C22H40N2O4S2/c1-21(2)14-17(15-22(3,4)24(21)5)19(25)13-16(7-10-29-6)20(26)23-18-8-11-30(27,28)12-9-18/h16-18H,7-15H2,1-6H3,(H,23,26)
InChIKeyIOIXSTKZDINCFU-UHFFFAOYSA-N
XLogP2.91
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.71
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothian-4-yl)-2-(2-methylsulfanylethyl)-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanamide?
The IUPAC name of N-(1,1-dioxothian-4-yl)-2-(2-methylsulfanylethyl)-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanamide (CID 163549119) is N-(1,1-dioxothian-4-yl)-2-(2-methylsulfanylethyl)-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanamide.
What is the SMILES notation for N-(1,1-dioxothian-4-yl)-2-(2-methylsulfanylethyl)-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanamide?
The canonical SMILES for N-(1,1-dioxothian-4-yl)-2-(2-methylsulfanylethyl)-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanamide is CSCCC(CC(=O)C1CC(C)(C)N(C)C(C)(C)C1)C(=O)NC1CCS(=O)(=O)CC1.
What is the InChIKey of N-(1,1-dioxothian-4-yl)-2-(2-methylsulfanylethyl)-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanamide?
The InChIKey is IOIXSTKZDINCFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40N2O4S2/c1-21(2)14-17(15-22(3,4)24(21)5)19(25)13-16(7-10-29-6)20(26)23-18-8-11-30(27,28)12-9-18/h16-18H,7-15H2,1-6H3,(H,23,26).
What are the key properties of N-(1,1-dioxothian-4-yl)-2-(2-methylsulfanylethyl)-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanamide?
N-(1,1-dioxothian-4-yl)-2-(2-methylsulfanylethyl)-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanamide has a molecular weight of 460.71 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothian-4-yl)-2-(2-methylsulfanylethyl)-4-oxo-4-(1,2,2,6,6-pentamethylpiperidin-4-yl)butanamide is sourced from PubChem (CID 163549119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).