benzene;N-methylsulfanyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine

C33H50N2S — CID 142032855

IUPACbenzene;N-methylsulfanyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine
SMILESCSN(C1CCCCC1)C1CCC(CN2CCC(CCCc3ccccc3)CC2)C1.c1ccccc1
InChIInChI=1S/C27H44N2S.C6H6/c1-30-29(26-13-6-3-7-14-26)27-16-15-25(21-27)22-28-19-17-24(18-20-28)12-8-11-23-9-4-2-5-10-23;1-2-4-6-5-3-1/h2,4-5,9-10,24-27H,3,6-8,11-22H2,1H3;1-6H
InChIKeyNUHYLNBUIDPDTH-UHFFFAOYSA-N
MW506.84 g/mol
LogP8.49
Rot. Bonds9

About benzene;N-methylsulfanyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine

benzene;N-methylsulfanyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine (PubChem CID 142032855) has the molecular formula C33H50N2S and a molecular weight of 506.84 g/mol. Its IUPAC name is benzene;N-methylsulfanyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine.

Molecular Properties

Compound Namebenzene;N-methylsulfanyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine
PubChem CID142032855
Molecular FormulaC33H50N2S
Molecular Weight506.84 g/mol
Exact Mass506.37
IUPAC Namebenzene;N-methylsulfanyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine
SMILESCSN(C1CCCCC1)C1CCC(CN2CCC(CCCc3ccccc3)CC2)C1.c1ccccc1
InChIInChI=1S/C27H44N2S.C6H6/c1-30-29(26-13-6-3-7-14-26)27-16-15-25(21-27)22-28-19-17-24(18-20-28)12-8-11-23-9-4-2-5-10-23;1-2-4-6-5-3-1/h2,4-5,9-10,24-27H,3,6-8,11-22H2,1H3;1-6H
InChIKeyNUHYLNBUIDPDTH-UHFFFAOYSA-N
XLogP8.49
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.84
LogP ≤ 58.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzene;N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine
CID 142033004
2-[methyl-[(3R)-3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
CID 153052530
methyl N-cyclobutyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 142032884
benzene;benzyl N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 142032996
benzene;2-[cyclohexyl-[(3R)-3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
CID 142033378
methyl N-(2-cyclohexylcyclohexyl)-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 142032910
benzene;2-[cyclopentylmethyl-[3-[[4-[3-(4-methylphenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
CID 142033383
N-[3-[[4-[3-(4-fluorophenyl)propyl]piperidin-1-yl]methyl]cyclopentyl]-N-methylbenzenesulfinamide
CID 142032852
benzene;ethane;hexanoic acid;1-[(3-methylcyclopentyl)methyl]-4-(3-phenylpropyl)piperidine
CID 142033420
4-(3-phenylpropyl)-1-[4-[4-(3-phenylpropyl)piperidin-1-yl]butyl]piperidine;dihydrochloride
CID 70096793
benzene;ethylcyclopentane;4-[3-(4-fluorophenyl)propyl]-1-[(3-methylcyclopentyl)methyl]piperidine;hexanoic acid
CID 142033492
4-benzyl-1-[[(1R)-4-ethylcyclooctyl]methyl]piperidine
CID 142080658

Frequently Asked Questions

What is the IUPAC name of benzene;N-methylsulfanyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine?
The IUPAC name of benzene;N-methylsulfanyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine (CID 142032855) is benzene;N-methylsulfanyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine.
What is the SMILES notation for benzene;N-methylsulfanyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine?
The canonical SMILES for benzene;N-methylsulfanyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine is CSN(C1CCCCC1)C1CCC(CN2CCC(CCCc3ccccc3)CC2)C1.c1ccccc1.
What is the InChIKey of benzene;N-methylsulfanyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine?
The InChIKey is NUHYLNBUIDPDTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2S.C6H6/c1-30-29(26-13-6-3-7-14-26)27-16-15-25(21-27)22-28-19-17-24(18-20-28)12-8-11-23-9-4-2-5-10-23;1-2-4-6-5-3-1/h2,4-5,9-10,24-27H,3,6-8,11-22H2,1H3;1-6H.
What are the key properties of benzene;N-methylsulfanyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine?
benzene;N-methylsulfanyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine has a molecular weight of 506.84 g/mol, XLogP of 8.49, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;N-methylsulfanyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]cyclohexanamine is sourced from PubChem (CID 142032855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).