S-phenyl N-[2-cyclohexyl-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-[(4-pentylphenyl)methyl]carbamothioate

C40H54N2O2S — CID 11764567

IUPACS-phenyl N-[2-cyclohexyl-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-[(4-pentylphenyl)methyl]carbamothioate
SMILESCCCCCc1ccc(CN(C(=O)Sc2ccccc2)C(CC2CCCCC2)C2CCN(Cc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C40H54N2O2S/c1-3-4-7-12-32-17-19-35(20-18-32)31-42(40(43)45-38-15-10-6-11-16-38)39(29-33-13-8-5-9-14-33)36-25-27-41(28-26-36)30-34-21-23-37(44-2)24-22-34/h6,10-11,15-24,33,36,39H,3-5,7-9,12-14,25-31H2,1-2H3
InChIKeyXGIWKWYGNBQOCA-UHFFFAOYSA-N
MW626.95 g/mol
LogP10.39
Rot. Bonds14

About S-phenyl N-[2-cyclohexyl-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-[(4-pentylphenyl)methyl]carbamothioate

S-phenyl N-[2-cyclohexyl-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-[(4-pentylphenyl)methyl]carbamothioate (PubChem CID 11764567) has the molecular formula C40H54N2O2S and a molecular weight of 626.95 g/mol. Its IUPAC name is S-phenyl N-[2-cyclohexyl-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-[(4-pentylphenyl)methyl]carbamothioate.

Molecular Properties

Compound NameS-phenyl N-[2-cyclohexyl-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-[(4-pentylphenyl)methyl]carbamothioate
PubChem CID11764567
Molecular FormulaC40H54N2O2S
Molecular Weight626.95 g/mol
Exact Mass626.39
IUPAC NameS-phenyl N-[2-cyclohexyl-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-[(4-pentylphenyl)methyl]carbamothioate
SMILESCCCCCc1ccc(CN(C(=O)Sc2ccccc2)C(CC2CCCCC2)C2CCN(Cc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C40H54N2O2S/c1-3-4-7-12-32-17-19-35(20-18-32)31-42(40(43)45-38-15-10-6-11-16-38)39(29-33-13-8-5-9-14-33)36-25-27-41(28-26-36)30-34-21-23-37(44-2)24-22-34/h6,10-11,15-24,33,36,39H,3-5,7-9,12-14,25-31H2,1-2H3
InChIKeyXGIWKWYGNBQOCA-UHFFFAOYSA-N
XLogP10.39
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.95
LogP ≤ 510.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,5-difluorophenyl)-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-4-pentyl-N-(4-phenylbutyl)benzamide
CID 10009626
N-benzyl-1-[(4-methoxyphenyl)methyl]-N-methylpiperidin-4-amine;oxalic acid
CID 2910855
N-(1-benzylpiperidin-4-yl)-N-(naphthalen-2-ylmethyl)-4-pentylbenzamide
CID 10300867
N-ethyl-N-[1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-2-phenylethyl]oxane-4-carboxamide
CID 118753986
2-(ethylamino)-3-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]propanoic acid
CID 83983395
N-[(4-methoxyphenyl)methyl]-N-[1-(2-phenylethyl)piperidin-4-yl]butanamide
CID 164851926
N-(1-benzylazepan-4-yl)-4-pentyl-N-[(4-phenylphenyl)methyl]benzamide
CID 10187349
(E)-N-[(2S)-1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]-3-(3-methoxyphenyl)-N-[(4-pentylphenyl)methyl]prop-2-enamide;ethane
CID 143444461
(2S)-2-hydroxy-2-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]acetamide
CID 129489219
2-cyclopentyl-N-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]-pyridin-2-ylmethyl]acetamide
CID 110228643
2-[(4-methoxyphenyl)methyl-(3-phenylpropanoyl)amino]-N-pentylpropanamide
CID 133213644
N-[(1-benzylpiperidin-4-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 16895674

Frequently Asked Questions

What is the IUPAC name of S-phenyl N-[2-cyclohexyl-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-[(4-pentylphenyl)methyl]carbamothioate?
The IUPAC name of S-phenyl N-[2-cyclohexyl-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-[(4-pentylphenyl)methyl]carbamothioate (CID 11764567) is S-phenyl N-[2-cyclohexyl-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-[(4-pentylphenyl)methyl]carbamothioate.
What is the SMILES notation for S-phenyl N-[2-cyclohexyl-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-[(4-pentylphenyl)methyl]carbamothioate?
The canonical SMILES for S-phenyl N-[2-cyclohexyl-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-[(4-pentylphenyl)methyl]carbamothioate is CCCCCc1ccc(CN(C(=O)Sc2ccccc2)C(CC2CCCCC2)C2CCN(Cc3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of S-phenyl N-[2-cyclohexyl-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-[(4-pentylphenyl)methyl]carbamothioate?
The InChIKey is XGIWKWYGNBQOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N2O2S/c1-3-4-7-12-32-17-19-35(20-18-32)31-42(40(43)45-38-15-10-6-11-16-38)39(29-33-13-8-5-9-14-33)36-25-27-41(28-26-36)30-34-21-23-37(44-2)24-22-34/h6,10-11,15-24,33,36,39H,3-5,7-9,12-14,25-31H2,1-2H3.
What are the key properties of S-phenyl N-[2-cyclohexyl-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-[(4-pentylphenyl)methyl]carbamothioate?
S-phenyl N-[2-cyclohexyl-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-[(4-pentylphenyl)methyl]carbamothioate has a molecular weight of 626.95 g/mol, XLogP of 10.39, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-phenyl N-[2-cyclohexyl-1-[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]ethyl]-N-[(4-pentylphenyl)methyl]carbamothioate is sourced from PubChem (CID 11764567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).