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

C30H44N2OS2 — CID 15287679

IUPAC2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
SMILESCN(CCc1ccccn1)C(=O)CS[C@@H]1CCCC[C@H]1Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C30H44N2OS2/c1-29(2,3)22-18-23(30(4,5)6)20-25(19-22)35-27-14-9-8-13-26(27)34-21-28(33)32(7)17-15-24-12-10-11-16-31-24/h10-12,16,18-20,26-27H,8-9,13-15,17,21H2,1-7H3/t26-,27-/m1/s1
InChIKeyUSGDSPNPHVTEIU-KAYWLYCHSA-N
MW512.83 g/mol
LogP7.51
Rot. Bonds8

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

2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(2-pyridin-2-ylethyl)acetamide (PubChem CID 15287679) has the molecular formula C30H44N2OS2 and a molecular weight of 512.83 g/mol. Its IUPAC name is 2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(2-pyridin-2-ylethyl)acetamide.

Molecular Properties

Compound Name2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
PubChem CID15287679
Molecular FormulaC30H44N2OS2
Molecular Weight512.83 g/mol
Exact Mass512.29
IUPAC Name2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(2-pyridin-2-ylethyl)acetamide
SMILESCN(CCc1ccccn1)C(=O)CS[C@@H]1CCCC[C@H]1Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1
InChIInChI=1S/C30H44N2OS2/c1-29(2,3)22-18-23(30(4,5)6)20-25(19-22)35-27-14-9-8-13-26(27)34-21-28(33)32(7)17-15-24-12-10-11-16-31-24/h10-12,16,18-20,26-27H,8-9,13-15,17,21H2,1-7H3/t26-,27-/m1/s1
InChIKeyUSGDSPNPHVTEIU-KAYWLYCHSA-N
XLogP7.51
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.83
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
The IUPAC name of 2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(2-pyridin-2-ylethyl)acetamide (CID 15287679) is 2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(2-pyridin-2-ylethyl)acetamide.
What is the SMILES notation for 2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
The canonical SMILES for 2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(2-pyridin-2-ylethyl)acetamide is CN(CCc1ccccn1)C(=O)CS[C@@H]1CCCC[C@H]1Sc1cc(C(C)(C)C)cc(C(C)(C)C)c1.
What is the InChIKey of 2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
The InChIKey is USGDSPNPHVTEIU-KAYWLYCHSA-N. The full InChI is InChI=1S/C30H44N2OS2/c1-29(2,3)22-18-23(30(4,5)6)20-25(19-22)35-27-14-9-8-13-26(27)34-21-28(33)32(7)17-15-24-12-10-11-16-31-24/h10-12,16,18-20,26-27H,8-9,13-15,17,21H2,1-7H3/t26-,27-/m1/s1.
What are the key properties of 2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(2-pyridin-2-ylethyl)acetamide?
2-[(1R,2R)-2-(3,5-ditert-butylphenyl)sulfanylcyclohexyl]sulfanyl-N-methyl-N-(2-pyridin-2-ylethyl)acetamide has a molecular weight of 512.83 g/mol, XLogP of 7.51, 8 rotatable bonds, 0 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-methyl-N-(2-pyridin-2-ylethyl)acetamide is sourced from PubChem (CID 15287679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).