[(2S)-2-(dibenzylamino)propyl] 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate;sulfane

C32H42N4O3S — CID 158259646

IUPAC[(2S)-2-(dibenzylamino)propyl] 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate;sulfane
SMILESCCNC(=O)N(c1ccccc1)C1CCN(C(=O)OC[C@H](C)N(Cc2ccccc2)Cc2ccccc2)CC1.S
InChIInChI=1S/C32H40N4O3.H2S/c1-3-33-31(37)36(29-17-11-6-12-18-29)30-19-21-34(22-20-30)32(38)39-25-26(2)35(23-27-13-7-4-8-14-27)24-28-15-9-5-10-16-28;/h4-18,26,30H,3,19-25H2,1-2H3,(H,33,37);1H2/t26-;/m0./s1
InChIKeyGHSKJJMAZGAPBV-SNYZSRNZSA-N
MW562.78 g/mol
LogP6.03
Rot. Bonds10

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

[(2S)-2-(dibenzylamino)propyl] 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate;sulfane (PubChem CID 158259646) has the molecular formula C32H42N4O3S and a molecular weight of 562.78 g/mol. Its IUPAC name is [(2S)-2-(dibenzylamino)propyl] 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate;sulfane.

Molecular Properties

Compound Name[(2S)-2-(dibenzylamino)propyl] 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate;sulfane
PubChem CID158259646
Molecular FormulaC32H42N4O3S
Molecular Weight562.78 g/mol
Exact Mass562.30
IUPAC Name[(2S)-2-(dibenzylamino)propyl] 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate;sulfane
SMILESCCNC(=O)N(c1ccccc1)C1CCN(C(=O)OC[C@H](C)N(Cc2ccccc2)Cc2ccccc2)CC1.S
InChIInChI=1S/C32H40N4O3.H2S/c1-3-33-31(37)36(29-17-11-6-12-18-29)30-19-21-34(22-20-30)32(38)39-25-26(2)35(23-27-13-7-4-8-14-27)24-28-15-9-5-10-16-28;/h4-18,26,30H,3,19-25H2,1-2H3,(H,33,37);1H2/t26-;/m0./s1
InChIKeyGHSKJJMAZGAPBV-SNYZSRNZSA-N
XLogP6.03
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.78
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(dibenzylamino)propyl 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate
CID 68773282
[(2S)-2-(dibenzylamino)propyl] 4-[N-(phenylcarbamothioyl)anilino]piperidine-1-carboxylate
CID 59578131
[(2S)-2-(dibenzylamino)propyl] 4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylate
CID 59578139
[(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate
CID 25192544
[(2S)-2-(dibenzylamino)propyl] 4-oxoazepane-1-carboxylate;sulfane
CID 160559419
2-(dibenzylamino)propyl 4-oxoazepane-1-carboxylate
CID 67178545
2-(dibenzylamino)propyl (4S)-4-(2-aminoanilino)azepane-1-carboxylate
CID 67177559
[(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate
CID 25192679
[(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
1-benzyl-3-ethyl-1-propan-2-ylurea
CID 108890429

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dibenzylamino)propyl] 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate;sulfane?
The IUPAC name of [(2S)-2-(dibenzylamino)propyl] 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate;sulfane (CID 158259646) is [(2S)-2-(dibenzylamino)propyl] 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate;sulfane.
What is the SMILES notation for [(2S)-2-(dibenzylamino)propyl] 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate;sulfane?
The canonical SMILES for [(2S)-2-(dibenzylamino)propyl] 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate;sulfane is CCNC(=O)N(c1ccccc1)C1CCN(C(=O)OC[C@H](C)N(Cc2ccccc2)Cc2ccccc2)CC1.S.
What is the InChIKey of [(2S)-2-(dibenzylamino)propyl] 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate;sulfane?
The InChIKey is GHSKJJMAZGAPBV-SNYZSRNZSA-N. The full InChI is InChI=1S/C32H40N4O3.H2S/c1-3-33-31(37)36(29-17-11-6-12-18-29)30-19-21-34(22-20-30)32(38)39-25-26(2)35(23-27-13-7-4-8-14-27)24-28-15-9-5-10-16-28;/h4-18,26,30H,3,19-25H2,1-2H3,(H,33,37);1H2/t26-;/m0./s1.
What are the key properties of [(2S)-2-(dibenzylamino)propyl] 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate;sulfane?
[(2S)-2-(dibenzylamino)propyl] 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate;sulfane has a molecular weight of 562.78 g/mol, XLogP of 6.03, 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-(ethylcarbamoyl)anilino]piperidine-1-carboxylate;sulfane is sourced from PubChem (CID 158259646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).