[(2S)-2-(dibenzylamino)propyl] 4-[N-(phenylcarbamothioyl)anilino]piperidine-1-carboxylate

C36H40N4O2S — CID 59578131

IUPAC[(2S)-2-(dibenzylamino)propyl] 4-[N-(phenylcarbamothioyl)anilino]piperidine-1-carboxylate
SMILESC[C@@H](COC(=O)N1CCC(N(C(=S)Nc2ccccc2)c2ccccc2)CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H40N4O2S/c1-29(39(26-30-14-6-2-7-15-30)27-31-16-8-3-9-17-31)28-42-36(41)38-24-22-34(23-25-38)40(33-20-12-5-13-21-33)35(43)37-32-18-10-4-11-19-32/h2-21,29,34H,22-28H2,1H3,(H,37,43)/t29-/m0/s1
InChIKeyKQQPTYWUHPYZLU-LJAQVGFWSA-N
MW592.81 g/mol
LogP7.58
Rot. Bonds10

About [(2S)-2-(dibenzylamino)propyl] 4-[N-(phenylcarbamothioyl)anilino]piperidine-1-carboxylate

[(2S)-2-(dibenzylamino)propyl] 4-[N-(phenylcarbamothioyl)anilino]piperidine-1-carboxylate (PubChem CID 59578131) has the molecular formula C36H40N4O2S and a molecular weight of 592.81 g/mol. Its IUPAC name is [(2S)-2-(dibenzylamino)propyl] 4-[N-(phenylcarbamothioyl)anilino]piperidine-1-carboxylate.

Molecular Properties

Compound Name[(2S)-2-(dibenzylamino)propyl] 4-[N-(phenylcarbamothioyl)anilino]piperidine-1-carboxylate
PubChem CID59578131
Molecular FormulaC36H40N4O2S
Molecular Weight592.81 g/mol
Exact Mass592.29
IUPAC Name[(2S)-2-(dibenzylamino)propyl] 4-[N-(phenylcarbamothioyl)anilino]piperidine-1-carboxylate
SMILESC[C@@H](COC(=O)N1CCC(N(C(=S)Nc2ccccc2)c2ccccc2)CC1)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C36H40N4O2S/c1-29(39(26-30-14-6-2-7-15-30)27-31-16-8-3-9-17-31)28-42-36(41)38-24-22-34(23-25-38)40(33-20-12-5-13-21-33)35(43)37-32-18-10-4-11-19-32/h2-21,29,34H,22-28H2,1H3,(H,37,43)/t29-/m0/s1
InChIKeyKQQPTYWUHPYZLU-LJAQVGFWSA-N
XLogP7.58
TPSA48.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.81
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(dibenzylamino)propyl 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate
CID 68773282
[(2S)-2-(dibenzylamino)propyl] 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate;sulfane
CID 158259646
1-[1-[2-(dibenzylamino)propyl]piperidin-4-yl]-1,3-diphenylthiourea
CID 87568572
[(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate
CID 25192544
[(2S)-2-(dibenzylamino)propyl] 4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylate
CID 59578139
2-(dibenzylamino)propyl (4S)-4-(2-aminoanilino)azepane-1-carboxylate
CID 67177559
2-(dibenzylamino)propyl 4-oxoazepane-1-carboxylate
CID 67178545
[(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate
CID 25192679
[(2S)-2-(dibenzylamino)propyl] 4-oxoazepane-1-carboxylate;sulfane
CID 160559419
[(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate
CID 25191964
2-[1-[2-(dibenzylamino)propoxycarbonyl]piperidin-4-yl]oxy-3-ethylindole-1-carboxylic acid
CID 69141460
2-(dibenzylamino)propyl 4-[3-(2,2-dimethylpropanoyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 68770604

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dibenzylamino)propyl] 4-[N-(phenylcarbamothioyl)anilino]piperidine-1-carboxylate?
The IUPAC name of [(2S)-2-(dibenzylamino)propyl] 4-[N-(phenylcarbamothioyl)anilino]piperidine-1-carboxylate (CID 59578131) is [(2S)-2-(dibenzylamino)propyl] 4-[N-(phenylcarbamothioyl)anilino]piperidine-1-carboxylate.
What is the SMILES notation for [(2S)-2-(dibenzylamino)propyl] 4-[N-(phenylcarbamothioyl)anilino]piperidine-1-carboxylate?
The canonical SMILES for [(2S)-2-(dibenzylamino)propyl] 4-[N-(phenylcarbamothioyl)anilino]piperidine-1-carboxylate is C[C@@H](COC(=O)N1CCC(N(C(=S)Nc2ccccc2)c2ccccc2)CC1)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of [(2S)-2-(dibenzylamino)propyl] 4-[N-(phenylcarbamothioyl)anilino]piperidine-1-carboxylate?
The InChIKey is KQQPTYWUHPYZLU-LJAQVGFWSA-N. The full InChI is InChI=1S/C36H40N4O2S/c1-29(39(26-30-14-6-2-7-15-30)27-31-16-8-3-9-17-31)28-42-36(41)38-24-22-34(23-25-38)40(33-20-12-5-13-21-33)35(43)37-32-18-10-4-11-19-32/h2-21,29,34H,22-28H2,1H3,(H,37,43)/t29-/m0/s1.
What are the key properties of [(2S)-2-(dibenzylamino)propyl] 4-[N-(phenylcarbamothioyl)anilino]piperidine-1-carboxylate?
[(2S)-2-(dibenzylamino)propyl] 4-[N-(phenylcarbamothioyl)anilino]piperidine-1-carboxylate has a molecular weight of 592.81 g/mol, XLogP of 7.58, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(dibenzylamino)propyl] 4-[N-(phenylcarbamothioyl)anilino]piperidine-1-carboxylate is sourced from PubChem (CID 59578131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).