4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-N-(2-sulfanylethyl)benzamide

C27H32N2OS — CID 42623590

IUPAC4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-N-(2-sulfanylethyl)benzamide
SMILESC[C@@H](NC1CCCC(c2ccc(C(=O)NCCS)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C27H32N2OS/c1-19(25-11-5-7-21-6-2-3-10-26(21)25)29-24-9-4-8-23(18-24)20-12-14-22(15-13-20)27(30)28-16-17-31/h2-3,5-7,10-15,19,23-24,29,31H,4,8-9,16-18H2,1H3,(H,28,30)/t19-,23?,24?/m1/s1
InChIKeyRFIRISYLQGNHPU-NNAHLOSHSA-N
MW432.63 g/mol
LogP5.88
Rot. Bonds7

About 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-N-(2-sulfanylethyl)benzamide

4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-N-(2-sulfanylethyl)benzamide (PubChem CID 42623590) has the molecular formula C27H32N2OS and a molecular weight of 432.63 g/mol. Its IUPAC name is 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-N-(2-sulfanylethyl)benzamide.

Molecular Properties

Compound Name4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-N-(2-sulfanylethyl)benzamide
PubChem CID42623590
Molecular FormulaC27H32N2OS
Molecular Weight432.63 g/mol
Exact Mass432.22
IUPAC Name4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-N-(2-sulfanylethyl)benzamide
SMILESC[C@@H](NC1CCCC(c2ccc(C(=O)NCCS)cc2)C1)c1cccc2ccccc12
InChIInChI=1S/C27H32N2OS/c1-19(25-11-5-7-21-6-2-3-10-26(21)25)29-24-9-4-8-23(18-24)20-12-14-22(15-13-20)27(30)28-16-17-31/h2-3,5-7,10-15,19,23-24,29,31H,4,8-9,16-18H2,1H3,(H,28,30)/t19-,23?,24?/m1/s1
InChIKeyRFIRISYLQGNHPU-NNAHLOSHSA-N
XLogP5.88
TPSA41.13 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.63
LogP ≤ 55.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-N-(2-sulfanylethyl)benzamide with MolForge

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Related Compounds

N-hydroxy-4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide
CID 42624000
N-methyl-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide
CID 141396256
N-(2-morpholin-4-ylethyl)-4-[3-(1-naphthalen-1-ylethylamino)cyclohexyl]benzamide
CID 68796617
N-[(2-methylpropan-2-yl)oxy]-4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzamide
CID 59617218
methyl 3-[[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoyl]amino]propanoate
CID 68779930
2-[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]acetic acid
CID 59617292
N-[4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cycloheptyl]phenyl]acetamide
CID 59617302
[4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]phenyl]methanol
CID 42624182
3-(4-iodophenyl)-N-(1-naphthalen-1-ylethyl)cyclohexan-1-amine
CID 68779176
4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoic acid
CID 68781148
4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]benzoic acid
CID 59617339
ethyl 1-[[4-[(1S,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]benzoyl]amino]cyclopropane-1-carboxylate
CID 59617388

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-N-(2-sulfanylethyl)benzamide?
The IUPAC name of 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-N-(2-sulfanylethyl)benzamide (CID 42623590) is 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-N-(2-sulfanylethyl)benzamide.
What is the SMILES notation for 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-N-(2-sulfanylethyl)benzamide?
The canonical SMILES for 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-N-(2-sulfanylethyl)benzamide is C[C@@H](NC1CCCC(c2ccc(C(=O)NCCS)cc2)C1)c1cccc2ccccc12.
What is the InChIKey of 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-N-(2-sulfanylethyl)benzamide?
The InChIKey is RFIRISYLQGNHPU-NNAHLOSHSA-N. The full InChI is InChI=1S/C27H32N2OS/c1-19(25-11-5-7-21-6-2-3-10-26(21)25)29-24-9-4-8-23(18-24)20-12-14-22(15-13-20)27(30)28-16-17-31/h2-3,5-7,10-15,19,23-24,29,31H,4,8-9,16-18H2,1H3,(H,28,30)/t19-,23?,24?/m1/s1.
What are the key properties of 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-N-(2-sulfanylethyl)benzamide?
4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-N-(2-sulfanylethyl)benzamide has a molecular weight of 432.63 g/mol, XLogP of 5.88, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclohexyl]-N-(2-sulfanylethyl)benzamide is sourced from PubChem (CID 42623590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).