2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide

C29H42N2OS2 — CID 54406860

IUPAC2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
SMILESCC(C)(C)c1cc(S[C@@H]2CCCC[C@H]2SCC(=O)NCCc2ccccn2)cc(C(C)(C)C)c1
InChIInChI=1S/C29H42N2OS2/c1-28(2,3)21-17-22(29(4,5)6)19-24(18-21)34-26-13-8-7-12-25(26)33-20-27(32)31-16-14-23-11-9-10-15-30-23/h9-11,15,17-19,25-26H,7-8,12-14,16,20H2,1-6H3,(H,31,32)/t25-,26-/m1/s1
InChIKeyVRHUSNUHYGPKAY-CLJLJLNGSA-N
MW498.80 g/mol
LogP7.17
Rot. Bonds8

About 2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide

2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 54406860) has the molecular formula C29H42N2OS2 and a molecular weight of 498.80 g/mol. Its IUPAC name is 2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
PubChem CID54406860
Molecular FormulaC29H42N2OS2
Molecular Weight498.80 g/mol
Exact Mass498.27
IUPAC Name2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide
SMILESCC(C)(C)c1cc(S[C@@H]2CCCC[C@H]2SCC(=O)NCCc2ccccn2)cc(C(C)(C)C)c1
InChIInChI=1S/C29H42N2OS2/c1-28(2,3)21-17-22(29(4,5)6)19-24(18-21)34-26-13-8-7-12-25(26)33-20-27(32)31-16-14-23-11-9-10-15-30-23/h9-11,15,17-19,25-26H,7-8,12-14,16,20H2,1-6H3,(H,31,32)/t25-,26-/m1/s1
InChIKeyVRHUSNUHYGPKAY-CLJLJLNGSA-N
XLogP7.17
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.80
LogP ≤ 57.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide with MolForge

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Related Compounds

2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
CID 15287679
2-[2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-[5-(diethylamino)pentyl]acetamide
CID 67816785
N-(2-pyridin-2-ylethyl)cyclopentanecarboxamide
CID 110872250
4-amino-3,3-dimethyl-N-(2-pyridin-2-ylethyl)butanamide
CID 115157427
2-[1-[(4-tert-butylphenyl)methyl]-5-oxopyrrolidin-2-yl]-N-(2-pyridin-2-ylethyl)acetamide
CID 166541858
1-tert-butyl-N-(2-pyridin-2-ylethyl)cyclohexane-1-carboxamide
CID 51357520
3-(4-tert-butylphenyl)-N-(2-pyridin-2-ylethyl)prop-2-ynamide
CID 23627982
2-[(1-methylpiperidin-4-yl)amino]-N-(2-pyridin-2-ylethyl)acetamide
CID 143176576
4-(4-tert-butylphenoxy)-N-(2-pyridin-2-ylethyl)butanamide
CID 78784602
ethyl 2-[[5,11,17,23-tetratert-butyl-26,27-bis(2-ethoxy-2-oxoethoxy)-28-[2-oxo-2-(2-pyridin-2-ylethylamino)ethoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3,5,7(28),9(27),10,12,15(26),16,18,21,23-dodecaenyl]oxy]acetate
CID 10102633
N'-[(1R,2S)-2-methylcyclohexyl]-N-(2-pyridin-2-ylethyl)oxamide
CID 125145010
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-(2-pyridin-2-ylethyl)acetamide
CID 79608018

Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide?
The IUPAC name of 2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide (CID 54406860) is 2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for 2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide?
The canonical SMILES for 2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide is CC(C)(C)c1cc(S[C@@H]2CCCC[C@H]2SCC(=O)NCCc2ccccn2)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is VRHUSNUHYGPKAY-CLJLJLNGSA-N. The full InChI is InChI=1S/C29H42N2OS2/c1-28(2,3)21-17-22(29(4,5)6)19-24(18-21)34-26-13-8-7-12-25(26)33-20-27(32)31-16-14-23-11-9-10-15-30-23/h9-11,15,17-19,25-26H,7-8,12-14,16,20H2,1-6H3,(H,31,32)/t25-,26-/m1/s1.
What are the key properties of 2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide?
2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 498.80 g/mol, XLogP of 7.17, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 54406860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).