ethyl N-[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-sulfanylcarbamoyl]carbamate

C22H32Cl2N4O3S — CID 87522709

IUPACethyl N-[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-sulfanylcarbamoyl]carbamate
SMILESCCOC(=O)NC(=O)N(S)C1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIInChI=1S/C22H32Cl2N4O3S/c1-2-31-22(30)25-21(29)28(32)17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(23)20(19)24/h3-5,16-17,32H,2,6-15H2,1H3,(H,25,29,30)
InChIKeyWUGIOYUKDCJINQ-UHFFFAOYSA-N
MW503.50 g/mol
LogP5.08
Rot. Bonds6

About ethyl N-[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-sulfanylcarbamoyl]carbamate

ethyl N-[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-sulfanylcarbamoyl]carbamate (PubChem CID 87522709) has the molecular formula C22H32Cl2N4O3S and a molecular weight of 503.50 g/mol. Its IUPAC name is ethyl N-[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-sulfanylcarbamoyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-sulfanylcarbamoyl]carbamate
PubChem CID87522709
Molecular FormulaC22H32Cl2N4O3S
Molecular Weight503.50 g/mol
Exact Mass502.16
IUPAC Nameethyl N-[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-sulfanylcarbamoyl]carbamate
SMILESCCOC(=O)NC(=O)N(S)C1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1
InChIInChI=1S/C22H32Cl2N4O3S/c1-2-31-22(30)25-21(29)28(32)17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(23)20(19)24/h3-5,16-17,32H,2,6-15H2,1H3,(H,25,29,30)
InChIKeyWUGIOYUKDCJINQ-UHFFFAOYSA-N
XLogP5.08
TPSA65.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.50
LogP ≤ 55.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-N,N-dimethylacetamide;hydrochloride
CID 158018409
[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]urea
CID 11200383
[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-(dimethylcarbamoyl)amino] formate;hydrochloride
CID 87209071
N-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-2-methylpropanamide;hydrochloride
CID 162319855
4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]piperidine-1-carboxylic acid
CID 142773095
1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]piperidin-1-yl]propan-2-one;dihydrochloride
CID 141198642
1-(2,3-dichlorophenyl)-4-(2-piperidin-4-ylethyl)piperazine
CID 68811205
3-[3-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclobutyl]-1-ethyl-1-methylurea
CID 154663105
[[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]amino]-hydroxymethylidene]-dimethylazanium
CID 139031870
1-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]pyrazole-4-carboxylic acid
CID 156704370
tert-butyl N-[4-[[4-(2,3-dichlorophenyl)piperazin-1-yl]methyl]cyclohexyl]carbamate
CID 72736382
1-cyclopropyl-3-[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]-1-methylcyclohexyl]urea
CID 156704203

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-sulfanylcarbamoyl]carbamate?
The IUPAC name of ethyl N-[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-sulfanylcarbamoyl]carbamate (CID 87522709) is ethyl N-[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-sulfanylcarbamoyl]carbamate.
What is the SMILES notation for ethyl N-[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-sulfanylcarbamoyl]carbamate?
The canonical SMILES for ethyl N-[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-sulfanylcarbamoyl]carbamate is CCOC(=O)NC(=O)N(S)C1CCC(CCN2CCN(c3cccc(Cl)c3Cl)CC2)CC1.
What is the InChIKey of ethyl N-[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-sulfanylcarbamoyl]carbamate?
The InChIKey is WUGIOYUKDCJINQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32Cl2N4O3S/c1-2-31-22(30)25-21(29)28(32)17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(23)20(19)24/h3-5,16-17,32H,2,6-15H2,1H3,(H,25,29,30).
What are the key properties of ethyl N-[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-sulfanylcarbamoyl]carbamate?
ethyl N-[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-sulfanylcarbamoyl]carbamate has a molecular weight of 503.50 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[4-[2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl]cyclohexyl]-sulfanylcarbamoyl]carbamate is sourced from PubChem (CID 87522709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).