[1-[2-[6-(carbamothioylamino)hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid

C28H39N5O3S — CID 87153646

IUPAC[1-[2-[6-(carbamothioylamino)hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
SMILESCN(CCN1CCC(N(C(=O)O)c2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNC(N)=S
InChIInChI=1S/C28H39N5O3S/c1-31(26(34)14-6-3-9-17-30-27(29)37)20-21-32-18-15-23(16-19-32)33(28(35)36)25-13-8-7-12-24(25)22-10-4-2-5-11-22/h2,4-5,7-8,10-13,23H,3,6,9,14-21H2,1H3,(H,35,36)(H3,29,30,37)
InChIKeyPOHREBHSMLIOHN-UHFFFAOYSA-N
MW525.72 g/mol
LogP4.15
Rot. Bonds12

About [1-[2-[6-(carbamothioylamino)hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid

[1-[2-[6-(carbamothioylamino)hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid (PubChem CID 87153646) has the molecular formula C28H39N5O3S and a molecular weight of 525.72 g/mol. Its IUPAC name is [1-[2-[6-(carbamothioylamino)hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid.

Molecular Properties

Compound Name[1-[2-[6-(carbamothioylamino)hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
PubChem CID87153646
Molecular FormulaC28H39N5O3S
Molecular Weight525.72 g/mol
Exact Mass525.28
IUPAC Name[1-[2-[6-(carbamothioylamino)hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
SMILESCN(CCN1CCC(N(C(=O)O)c2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNC(N)=S
InChIInChI=1S/C28H39N5O3S/c1-31(26(34)14-6-3-9-17-30-27(29)37)20-21-32-18-15-23(16-19-32)33(28(35)36)25-13-8-7-12-24(25)22-10-4-2-5-11-22/h2,4-5,7-8,10-13,23H,3,6,9,14-21H2,1H3,(H,35,36)(H3,29,30,37)
InChIKeyPOHREBHSMLIOHN-UHFFFAOYSA-N
XLogP4.15
TPSA102.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.72
LogP ≤ 54.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-[2-[methyl-[4-[4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]butanoyl]amino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
CID 66793694
[1-[2-[6-[2,2-dimethylpropyl-[[5-[methyl-[3-(methylamino)propyl]carbamoyl]thiophen-2-yl]methyl]amino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
CID 66799526
[1-[2-[6-[2-chloro-5-methoxy-4-[methyl-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
CID 66793781
[1-[2-[[4-[(4-carbamoylpiperidin-1-yl)methyl]benzoyl]-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
CID 175096225
[2-[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid;dihydrochloride
CID 66793885
[1-[2-[6-aminohexanoyl(methyl)amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate;dihydrochloride
CID 66671725
[1-[2-[6-[4-[cyclopropyl-[3-(methylamino)propyl]carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66671473
[2-[1-[2-[6-[4-[4-hydroxybutyl(methyl)carbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-6-phenylphenyl]carbamic acid
CID 66793745
2-methyl-4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoic acid
CID 66671528
[1-[2-[methyl-[6-[3-[methyl-[3-[methyl(propanoyl)amino]propyl]carbamoyl]anilino]hexanoyl]amino]ethyl]piperidin-4-yl] N-(2-phenylphenyl)carbamate
CID 66803828
[1-[2-[6-[4-[2-[[2-[(2S)-1'-[2-[(5R)-3-[3,5-bis(trifluoromethyl)benzoyl]-5-(4-fluorophenyl)-1,3-oxazolidin-5-yl]ethyl]spiro[1,2-dihydroindene-3,4'-piperidine]-2-yl]oxyacetyl]-methylamino]ethyl-methylcarbamoyl]anilino]hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid
CID 87153610
4-[4-[[6-[methyl-[2-[4-[(2-phenylphenyl)carbamoyloxy]piperidin-1-yl]ethyl]amino]-6-oxohexyl]amino]benzoyl]piperazine-1-carboxylic acid
CID 66671692

Frequently Asked Questions

What is the IUPAC name of [1-[2-[6-(carbamothioylamino)hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?
The IUPAC name of [1-[2-[6-(carbamothioylamino)hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid (CID 87153646) is [1-[2-[6-(carbamothioylamino)hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid.
What is the SMILES notation for [1-[2-[6-(carbamothioylamino)hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?
The canonical SMILES for [1-[2-[6-(carbamothioylamino)hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid is CN(CCN1CCC(N(C(=O)O)c2ccccc2-c2ccccc2)CC1)C(=O)CCCCCNC(N)=S.
What is the InChIKey of [1-[2-[6-(carbamothioylamino)hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?
The InChIKey is POHREBHSMLIOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O3S/c1-31(26(34)14-6-3-9-17-30-27(29)37)20-21-32-18-15-23(16-19-32)33(28(35)36)25-13-8-7-12-24(25)22-10-4-2-5-11-22/h2,4-5,7-8,10-13,23H,3,6,9,14-21H2,1H3,(H,35,36)(H3,29,30,37).
What are the key properties of [1-[2-[6-(carbamothioylamino)hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid?
[1-[2-[6-(carbamothioylamino)hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid has a molecular weight of 525.72 g/mol, XLogP of 4.15, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[6-(carbamothioylamino)hexanoyl-methylamino]ethyl]piperidin-4-yl]-(2-phenylphenyl)carbamic acid is sourced from PubChem (CID 87153646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).