1-[(2R)-3-(4-chlorophenyl)-1-(4-cyclohexyl-2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]thiourea

C28H40ClN5OS — CID 88962106

IUPAC1-[(2R)-3-(4-chlorophenyl)-1-(4-cyclohexyl-2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]thiourea
SMILESCCC1CC(C2CCCCC2)CCN1C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=S)NCCc1cnc[nH]1
InChIInChI=1S/C28H40ClN5OS/c1-2-25-17-22(21-6-4-3-5-7-21)13-15-34(25)27(35)26(16-20-8-10-23(29)11-9-20)33-28(36)31-14-12-24-18-30-19-32-24/h8-11,18-19,21-22,25-26H,2-7,12-17H2,1H3,(H,30,32)(H2,31,33,36)/t22?,25?,26-/m1/s1
InChIKeyBUPFWENMGFIAOU-TXDAUAKNSA-N
MW530.18 g/mol
LogP5.28
Rot. Bonds9

About 1-[(2R)-3-(4-chlorophenyl)-1-(4-cyclohexyl-2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]thiourea

1-[(2R)-3-(4-chlorophenyl)-1-(4-cyclohexyl-2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]thiourea (PubChem CID 88962106) has the molecular formula C28H40ClN5OS and a molecular weight of 530.18 g/mol. Its IUPAC name is 1-[(2R)-3-(4-chlorophenyl)-1-(4-cyclohexyl-2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-[(2R)-3-(4-chlorophenyl)-1-(4-cyclohexyl-2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]thiourea
PubChem CID88962106
Molecular FormulaC28H40ClN5OS
Molecular Weight530.18 g/mol
Exact Mass529.26
IUPAC Name1-[(2R)-3-(4-chlorophenyl)-1-(4-cyclohexyl-2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]thiourea
SMILESCCC1CC(C2CCCCC2)CCN1C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=S)NCCc1cnc[nH]1
InChIInChI=1S/C28H40ClN5OS/c1-2-25-17-22(21-6-4-3-5-7-21)13-15-34(25)27(35)26(16-20-8-10-23(29)11-9-20)33-28(36)31-14-12-24-18-30-19-32-24/h8-11,18-19,21-22,25-26H,2-7,12-17H2,1H3,(H,30,32)(H2,31,33,36)/t22?,25?,26-/m1/s1
InChIKeyBUPFWENMGFIAOU-TXDAUAKNSA-N
XLogP5.28
TPSA73.05 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.18
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(2R)-3-(4-chlorophenyl)-1-(4-cyclohexyl-2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-4-cyclohexyl-1-[(2R)-2-[3-(1H-imidazol-5-yl)propylcarbamothioylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxamide
CID 46194552
1-[1-(4-cyclohexyl-4-propoxypiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 46196004
3-[1-[(2R)-3-(4-chlorophenyl)-2-[2-(3-methylimidazol-4-yl)ethylcarbamothioylamino]propanoyl]-4-cyclohexylpiperidin-4-yl]propanoic acid
CID 71604139
1-[1-(4-cyclohexyl-4-propanoylpiperidin-1-yl)-3-(4-methoxyphenyl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 46194062
4-cyclohexyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-3-(4-methoxyphenyl)propanoyl]piperidine-4-carboxylic acid
CID 46196003
4-cyclohexyl-2-ethyl-1-[2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]-2-phenylacetyl]piperidine-4-carboxylic acid
CID 88963775
4-cyclohexyl-1-[(2R)-3-(2,4-dichlorophenyl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoyl]piperidine-4-carboxylic acid
CID 90122063
1-[2-(1H-imidazol-5-yl)ethyl]-3-[3-(4-methoxyphenyl)-1-oxo-1-(4-phenylpiperidin-1-yl)propan-2-yl]urea
CID 46195446
(2S)-N-[2-(1H-imidazol-5-yl)ethyl]-1-[(2S)-2-[(2-methylphenyl)sulfonylcarbamoylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxamide
CID 102009794
(2R)-2-[(2-ethylpiperidine-1-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoic acid
CID 104894982
N-[2-(4-chlorophenyl)ethyl]-2-(2-ethylpiperidin-1-yl)-2-oxoacetamide
CID 108985796
1-(2-ethylazetidin-1-yl)-3-(1H-imidazol-5-yl)propan-1-one
CID 138999835

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-3-(4-chlorophenyl)-1-(4-cyclohexyl-2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]thiourea?
The IUPAC name of 1-[(2R)-3-(4-chlorophenyl)-1-(4-cyclohexyl-2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]thiourea (CID 88962106) is 1-[(2R)-3-(4-chlorophenyl)-1-(4-cyclohexyl-2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]thiourea.
What is the SMILES notation for 1-[(2R)-3-(4-chlorophenyl)-1-(4-cyclohexyl-2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]thiourea?
The canonical SMILES for 1-[(2R)-3-(4-chlorophenyl)-1-(4-cyclohexyl-2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]thiourea is CCC1CC(C2CCCCC2)CCN1C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=S)NCCc1cnc[nH]1.
What is the InChIKey of 1-[(2R)-3-(4-chlorophenyl)-1-(4-cyclohexyl-2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]thiourea?
The InChIKey is BUPFWENMGFIAOU-TXDAUAKNSA-N. The full InChI is InChI=1S/C28H40ClN5OS/c1-2-25-17-22(21-6-4-3-5-7-21)13-15-34(25)27(35)26(16-20-8-10-23(29)11-9-20)33-28(36)31-14-12-24-18-30-19-32-24/h8-11,18-19,21-22,25-26H,2-7,12-17H2,1H3,(H,30,32)(H2,31,33,36)/t22?,25?,26-/m1/s1.
What are the key properties of 1-[(2R)-3-(4-chlorophenyl)-1-(4-cyclohexyl-2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]thiourea?
1-[(2R)-3-(4-chlorophenyl)-1-(4-cyclohexyl-2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]thiourea has a molecular weight of 530.18 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-3-(4-chlorophenyl)-1-(4-cyclohexyl-2-ethylpiperidin-1-yl)-1-oxopropan-2-yl]-3-[2-(1H-imidazol-5-yl)ethyl]thiourea is sourced from PubChem (CID 88962106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).