[(2S)-2-(dibenzylamino)propyl] 4-oxoazepane-1-carboxylate;sulfane

C24H32N2O3S — CID 160559419

IUPAC[(2S)-2-(dibenzylamino)propyl] 4-oxoazepane-1-carboxylate;sulfane
SMILESC[C@@H](COC(=O)N1CCCC(=O)CC1)N(Cc1ccccc1)Cc1ccccc1.S
InChIInChI=1S/C24H30N2O3.H2S/c1-20(19-29-24(28)25-15-8-13-23(27)14-16-25)26(17-21-9-4-2-5-10-21)18-22-11-6-3-7-12-22;/h2-7,9-12,20H,8,13-19H2,1H3;1H2/t20-;/m0./s1
InChIKeyQZCMJXKRNHJMIZ-BDQAORGHSA-N
MW428.60 g/mol
LogP4.38
Rot. Bonds7

About [(2S)-2-(dibenzylamino)propyl] 4-oxoazepane-1-carboxylate;sulfane

[(2S)-2-(dibenzylamino)propyl] 4-oxoazepane-1-carboxylate;sulfane (PubChem CID 160559419) has the molecular formula C24H32N2O3S and a molecular weight of 428.60 g/mol. Its IUPAC name is [(2S)-2-(dibenzylamino)propyl] 4-oxoazepane-1-carboxylate;sulfane.

Molecular Properties

Compound Name[(2S)-2-(dibenzylamino)propyl] 4-oxoazepane-1-carboxylate;sulfane
PubChem CID160559419
Molecular FormulaC24H32N2O3S
Molecular Weight428.60 g/mol
Exact Mass428.21
IUPAC Name[(2S)-2-(dibenzylamino)propyl] 4-oxoazepane-1-carboxylate;sulfane
SMILESC[C@@H](COC(=O)N1CCCC(=O)CC1)N(Cc1ccccc1)Cc1ccccc1.S
InChIInChI=1S/C24H30N2O3.H2S/c1-20(19-29-24(28)25-15-8-13-23(27)14-16-25)26(17-21-9-4-2-5-10-21)18-22-11-6-3-7-12-22;/h2-7,9-12,20H,8,13-19H2,1H3;1H2/t20-;/m0./s1
InChIKeyQZCMJXKRNHJMIZ-BDQAORGHSA-N
XLogP4.38
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(dibenzylamino)propyl 4-oxoazepane-1-carboxylate
CID 67178545
[(2S)-2-(dibenzylamino)propyl] 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate;sulfane
CID 158259646
2-(dibenzylamino)propyl 4-[N-(ethylcarbamoyl)anilino]piperidine-1-carboxylate
CID 68773282
2-(dibenzylamino)propyl (4S)-4-(2-aminoanilino)azepane-1-carboxylate
CID 67177559
[(2S)-2-(dibenzylamino)propyl] 4-(2-aminoanilino)piperidine-1-carboxylate
CID 25192544
2-(dibenzylamino)propyl 4-[3-(2,2-dimethylpropanoyl)-2-oxobenzimidazol-1-yl]piperidine-1-carboxylate
CID 68770604
[(2S)-2-(dibenzylamino)propyl] 4-(3-benzyl-2-oxobenzimidazol-1-yl)piperidine-1-carboxylate
CID 25191964
[(2S)-2-(dibenzylamino)propyl] 3-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
CID 25192945
[(2S)-2-(dibenzylamino)propyl] 4-(N-(4-fluorophenyl)sulfonylanilino)piperidine-1-carboxylate
CID 59578139
[(2S)-2-(dibenzylamino)propyl] 4-(benzotriazol-1-yl)piperidine-1-carboxylate
CID 25192679
[(2S)-2-(dibenzylamino)propyl] 4-[N-(phenylcarbamothioyl)anilino]piperidine-1-carboxylate
CID 59578131
2-[1-[2-(dibenzylamino)propoxycarbonyl]piperidin-4-yl]oxy-3-ethylindole-1-carboxylic acid
CID 69141460

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(dibenzylamino)propyl] 4-oxoazepane-1-carboxylate;sulfane?
The IUPAC name of [(2S)-2-(dibenzylamino)propyl] 4-oxoazepane-1-carboxylate;sulfane (CID 160559419) is [(2S)-2-(dibenzylamino)propyl] 4-oxoazepane-1-carboxylate;sulfane.
What is the SMILES notation for [(2S)-2-(dibenzylamino)propyl] 4-oxoazepane-1-carboxylate;sulfane?
The canonical SMILES for [(2S)-2-(dibenzylamino)propyl] 4-oxoazepane-1-carboxylate;sulfane is C[C@@H](COC(=O)N1CCCC(=O)CC1)N(Cc1ccccc1)Cc1ccccc1.S.
What is the InChIKey of [(2S)-2-(dibenzylamino)propyl] 4-oxoazepane-1-carboxylate;sulfane?
The InChIKey is QZCMJXKRNHJMIZ-BDQAORGHSA-N. The full InChI is InChI=1S/C24H30N2O3.H2S/c1-20(19-29-24(28)25-15-8-13-23(27)14-16-25)26(17-21-9-4-2-5-10-21)18-22-11-6-3-7-12-22;/h2-7,9-12,20H,8,13-19H2,1H3;1H2/t20-;/m0./s1.
What are the key properties of [(2S)-2-(dibenzylamino)propyl] 4-oxoazepane-1-carboxylate;sulfane?
[(2S)-2-(dibenzylamino)propyl] 4-oxoazepane-1-carboxylate;sulfane has a molecular weight of 428.60 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(dibenzylamino)propyl] 4-oxoazepane-1-carboxylate;sulfane is sourced from PubChem (CID 160559419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).