2-benzylsulfanyl-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide

C25H34N2OS — CID 11704258

IUPAC2-benzylsulfanyl-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide
SMILESCc1cccc(CC2(N(C)C)CCC(NC(=O)CSCc3ccccc3)CC2)c1
InChIInChI=1S/C25H34N2OS/c1-20-8-7-11-22(16-20)17-25(27(2)3)14-12-23(13-15-25)26-24(28)19-29-18-21-9-5-4-6-10-21/h4-11,16,23H,12-15,17-19H2,1-3H3,(H,26,28)
InChIKeyCOKKOSQWKFUHKU-UHFFFAOYSA-N
MW410.63 g/mol
LogP4.83
Rot. Bonds8

About 2-benzylsulfanyl-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide

2-benzylsulfanyl-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide (PubChem CID 11704258) has the molecular formula C25H34N2OS and a molecular weight of 410.63 g/mol. Its IUPAC name is 2-benzylsulfanyl-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-benzylsulfanyl-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide
PubChem CID11704258
Molecular FormulaC25H34N2OS
Molecular Weight410.63 g/mol
Exact Mass410.24
IUPAC Name2-benzylsulfanyl-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide
SMILESCc1cccc(CC2(N(C)C)CCC(NC(=O)CSCc3ccccc3)CC2)c1
InChIInChI=1S/C25H34N2OS/c1-20-8-7-11-22(16-20)17-25(27(2)3)14-12-23(13-15-25)26-24(28)19-29-18-21-9-5-4-6-10-21/h4-11,16,23H,12-15,17-19H2,1-3H3,(H,26,28)
InChIKeyCOKKOSQWKFUHKU-UHFFFAOYSA-N
XLogP4.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.63
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]propanamide
CID 91455018
N-[4-[(dimethylamino)methyl]cyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 75361908
4-(4-benzylpiperidin-1-yl)-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide
CID 11555185
(5-methyl-2-phenyltriazol-4-yl) N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]carbamate
CID 91304802
2-(3-chlorophenoxy)-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide
CID 11676011
2-[4-[[2-[(3-methylphenyl)methylsulfanyl]acetyl]amino]piperidin-1-yl]acetamide
CID 134047639
N-(2-benzylsulfanylethyl)-N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]butanediamide;N'-[4-[(3-chlorophenyl)methyl]-4-(dimethylamino)cyclohexyl]-N-[(2,4-difluorophenyl)methyl]butanediamide
CID 159097138
2-[(3-methylphenyl)methylsulfanyl]-N-(1-pyrimidin-2-ylpiperidin-4-yl)acetamide
CID 55705373
N'-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-N-[(4-methoxyphenyl)methyl]butanediamide
CID 11634099
4-[4-(4-chlorophenyl)piperazin-1-yl]-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]-4-oxobutanamide
CID 66621500
N-[(1R,2R)-2-hydroxycyclohexyl]-2-[(3-methylphenyl)methylsulfanyl]acetamide
CID 104927220
ethane;ethene;N,N,4-trimethyl-1-[(3-methylphenyl)methyl]cyclohexan-1-amine
CID 142809981

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide?
The IUPAC name of 2-benzylsulfanyl-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide (CID 11704258) is 2-benzylsulfanyl-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide.
What is the SMILES notation for 2-benzylsulfanyl-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide?
The canonical SMILES for 2-benzylsulfanyl-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide is Cc1cccc(CC2(N(C)C)CCC(NC(=O)CSCc3ccccc3)CC2)c1.
What is the InChIKey of 2-benzylsulfanyl-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide?
The InChIKey is COKKOSQWKFUHKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2OS/c1-20-8-7-11-22(16-20)17-25(27(2)3)14-12-23(13-15-25)26-24(28)19-29-18-21-9-5-4-6-10-21/h4-11,16,23H,12-15,17-19H2,1-3H3,(H,26,28).
What are the key properties of 2-benzylsulfanyl-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide?
2-benzylsulfanyl-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide has a molecular weight of 410.63 g/mol, XLogP of 4.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-N-[4-(dimethylamino)-4-[(3-methylphenyl)methyl]cyclohexyl]acetamide is sourced from PubChem (CID 11704258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).