N-(2-methylcyclohexyl)-2-[4-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetamide

C22H38N2O4S — CID 3781083

IUPACN-(2-methylcyclohexyl)-2-[4-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetamide
SMILESCC1CCCCC1NC(=O)CC1CS(=O)(=O)CC1CC(=O)NC1CCCCC1C
InChIInChI=1S/C22H38N2O4S/c1-15-7-3-5-9-19(15)23-21(25)11-17-13-29(27,28)14-18(17)12-22(26)24-20-10-6-4-8-16(20)2/h15-20H,3-14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyHNRQDGHEHSFNCZ-UHFFFAOYSA-N
MW426.62 g/mol
LogP2.82
Rot. Bonds6

About N-(2-methylcyclohexyl)-2-[4-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetamide

N-(2-methylcyclohexyl)-2-[4-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 3781083) has the molecular formula C22H38N2O4S and a molecular weight of 426.62 g/mol. Its IUPAC name is N-(2-methylcyclohexyl)-2-[4-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

Compound NameN-(2-methylcyclohexyl)-2-[4-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetamide
PubChem CID3781083
Molecular FormulaC22H38N2O4S
Molecular Weight426.62 g/mol
Exact Mass426.26
IUPAC NameN-(2-methylcyclohexyl)-2-[4-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetamide
SMILESCC1CCCCC1NC(=O)CC1CS(=O)(=O)CC1CC(=O)NC1CCCCC1C
InChIInChI=1S/C22H38N2O4S/c1-15-7-3-5-9-19(15)23-21(25)11-17-13-29(27,28)14-18(17)12-22(26)24-20-10-6-4-8-16(20)2/h15-20H,3-14H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyHNRQDGHEHSFNCZ-UHFFFAOYSA-N
XLogP2.82
TPSA92.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.62
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(2-methylcyclohexyl)-2-[4-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetamide?
The IUPAC name of N-(2-methylcyclohexyl)-2-[4-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetamide (CID 3781083) is N-(2-methylcyclohexyl)-2-[4-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetamide.
What is the SMILES notation for N-(2-methylcyclohexyl)-2-[4-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetamide?
The canonical SMILES for N-(2-methylcyclohexyl)-2-[4-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetamide is CC1CCCCC1NC(=O)CC1CS(=O)(=O)CC1CC(=O)NC1CCCCC1C.
What is the InChIKey of N-(2-methylcyclohexyl)-2-[4-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetamide?
The InChIKey is HNRQDGHEHSFNCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N2O4S/c1-15-7-3-5-9-19(15)23-21(25)11-17-13-29(27,28)14-18(17)12-22(26)24-20-10-6-4-8-16(20)2/h15-20H,3-14H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-(2-methylcyclohexyl)-2-[4-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetamide?
N-(2-methylcyclohexyl)-2-[4-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 426.62 g/mol, XLogP of 2.82, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylcyclohexyl)-2-[4-[2-[(2-methylcyclohexyl)amino]-2-oxoethyl]-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 3781083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).