benzene;benzyl N-ethyl-N-[1-[[3-[methyl(2-naphthalen-1-ylethylsulfanyl)amino]cyclopentyl]methyl]piperidin-4-yl]carbamate

C40H51N3O2S — CID 142033660

IUPACbenzene;benzyl N-ethyl-N-[1-[[3-[methyl(2-naphthalen-1-ylethylsulfanyl)amino]cyclopentyl]methyl]piperidin-4-yl]carbamate
SMILESCCN(C(=O)OCc1ccccc1)C1CCN(CC2CCC(N(C)SCCc3cccc4ccccc34)C2)CC1.c1ccccc1
InChIInChI=1S/C34H45N3O2S.C6H6/c1-3-37(34(38)39-26-27-10-5-4-6-11-27)31-18-21-36(22-19-31)25-28-16-17-32(24-28)35(2)40-23-20-30-14-9-13-29-12-7-8-15-33(29)30;1-2-4-6-5-3-1/h4-15,28,31-32H,3,16-26H2,1-2H3;1-6H
InChIKeySMSMXYDPHPRDDM-UHFFFAOYSA-N
MW637.93 g/mol
LogP8.94
Rot. Bonds11

About benzene;benzyl N-ethyl-N-[1-[[3-[methyl(2-naphthalen-1-ylethylsulfanyl)amino]cyclopentyl]methyl]piperidin-4-yl]carbamate

benzene;benzyl N-ethyl-N-[1-[[3-[methyl(2-naphthalen-1-ylethylsulfanyl)amino]cyclopentyl]methyl]piperidin-4-yl]carbamate (PubChem CID 142033660) has the molecular formula C40H51N3O2S and a molecular weight of 637.93 g/mol. Its IUPAC name is benzene;benzyl N-ethyl-N-[1-[[3-[methyl(2-naphthalen-1-ylethylsulfanyl)amino]cyclopentyl]methyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Namebenzene;benzyl N-ethyl-N-[1-[[3-[methyl(2-naphthalen-1-ylethylsulfanyl)amino]cyclopentyl]methyl]piperidin-4-yl]carbamate
PubChem CID142033660
Molecular FormulaC40H51N3O2S
Molecular Weight637.93 g/mol
Exact Mass637.37
IUPAC Namebenzene;benzyl N-ethyl-N-[1-[[3-[methyl(2-naphthalen-1-ylethylsulfanyl)amino]cyclopentyl]methyl]piperidin-4-yl]carbamate
SMILESCCN(C(=O)OCc1ccccc1)C1CCN(CC2CCC(N(C)SCCc3cccc4ccccc34)C2)CC1.c1ccccc1
InChIInChI=1S/C34H45N3O2S.C6H6/c1-3-37(34(38)39-26-27-10-5-4-6-11-27)31-18-21-36(22-19-31)25-28-16-17-32(24-28)35(2)40-23-20-30-14-9-13-29-12-7-8-15-33(29)30;1-2-4-6-5-3-1/h4-15,28,31-32H,3,16-26H2,1-2H3;1-6H
InChIKeySMSMXYDPHPRDDM-UHFFFAOYSA-N
XLogP8.94
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.93
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzene;benzyl N-methyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 142032996
benzyl N-[1-[[4-[benzenesulfonyl(methyl)amino]-2-phenylcyclopentyl]methyl]piperidin-4-yl]-N-ethylcarbamate
CID 18345148
benzyl N-[1-(2-aminoacetyl)piperidin-4-yl]-N-ethylcarbamate
CID 66566688
benzyl N-ethyl-N-[1-[(2-phenyl-4-phenylmethoxycyclopentyl)methyl]piperidin-4-yl]carbamate;hydrochloride
CID 70156908
benzene;3-cyclopropyl-2-[3-[[4-[ethyl-[(4-nitrophenyl)methoxycarbonyl]amino]piperidin-1-yl]methyl]cyclopentyl]propanoic acid
CID 142033710
benzyl N-cyclopropyl-N-propylcarbamate
CID 130159300
2-[methyl-[(3R)-3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]amino]acetic acid
CID 153052530
2-[[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-methylamino]acetic acid
CID 142033219
benzene;N-[3-[[4-[benzylcarbamoyl(propyl)amino]piperidin-1-yl]methyl]cyclopentyl]-N-methylcyclohexanecarboxamide
CID 142033558
benzyl N-[1-(2-aminoethyl)piperidin-3-yl]-N-ethylcarbamate
CID 66566566
benzyl N-ethyl-N-[1-[[(1S,2S)-4-methyl-2-phenylcyclopentyl]methyl]piperidin-4-yl]carbamate;1-tert-butyl-4-methylcyclohexane
CID 142033593
methyl N-cyclobutyl-N-[3-[[4-(3-phenylpropyl)piperidin-1-yl]methyl]cyclopentyl]carbamate
CID 142032884

Frequently Asked Questions

What is the IUPAC name of benzene;benzyl N-ethyl-N-[1-[[3-[methyl(2-naphthalen-1-ylethylsulfanyl)amino]cyclopentyl]methyl]piperidin-4-yl]carbamate?
The IUPAC name of benzene;benzyl N-ethyl-N-[1-[[3-[methyl(2-naphthalen-1-ylethylsulfanyl)amino]cyclopentyl]methyl]piperidin-4-yl]carbamate (CID 142033660) is benzene;benzyl N-ethyl-N-[1-[[3-[methyl(2-naphthalen-1-ylethylsulfanyl)amino]cyclopentyl]methyl]piperidin-4-yl]carbamate.
What is the SMILES notation for benzene;benzyl N-ethyl-N-[1-[[3-[methyl(2-naphthalen-1-ylethylsulfanyl)amino]cyclopentyl]methyl]piperidin-4-yl]carbamate?
The canonical SMILES for benzene;benzyl N-ethyl-N-[1-[[3-[methyl(2-naphthalen-1-ylethylsulfanyl)amino]cyclopentyl]methyl]piperidin-4-yl]carbamate is CCN(C(=O)OCc1ccccc1)C1CCN(CC2CCC(N(C)SCCc3cccc4ccccc34)C2)CC1.c1ccccc1.
What is the InChIKey of benzene;benzyl N-ethyl-N-[1-[[3-[methyl(2-naphthalen-1-ylethylsulfanyl)amino]cyclopentyl]methyl]piperidin-4-yl]carbamate?
The InChIKey is SMSMXYDPHPRDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O2S.C6H6/c1-3-37(34(38)39-26-27-10-5-4-6-11-27)31-18-21-36(22-19-31)25-28-16-17-32(24-28)35(2)40-23-20-30-14-9-13-29-12-7-8-15-33(29)30;1-2-4-6-5-3-1/h4-15,28,31-32H,3,16-26H2,1-2H3;1-6H.
What are the key properties of benzene;benzyl N-ethyl-N-[1-[[3-[methyl(2-naphthalen-1-ylethylsulfanyl)amino]cyclopentyl]methyl]piperidin-4-yl]carbamate?
benzene;benzyl N-ethyl-N-[1-[[3-[methyl(2-naphthalen-1-ylethylsulfanyl)amino]cyclopentyl]methyl]piperidin-4-yl]carbamate has a molecular weight of 637.93 g/mol, XLogP of 8.94, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;benzyl N-ethyl-N-[1-[[3-[methyl(2-naphthalen-1-ylethylsulfanyl)amino]cyclopentyl]methyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 142033660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).