2-[4-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]amino]sulfanylphenyl]propan-2-ol

C29H34N2OS — CID 144921544

IUPAC2-[4-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]amino]sulfanylphenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(SNC2CCCC(N3c4ccccc4CCc4ccccc43)C2)cc1
InChIInChI=1S/C29H34N2OS/c1-29(2,32)23-16-18-26(19-17-23)33-30-24-10-7-11-25(20-24)31-27-12-5-3-8-21(27)14-15-22-9-4-6-13-28(22)31/h3-6,8-9,12-13,16-19,24-25,30,32H,7,10-11,14-15,20H2,1-2H3
InChIKeyHRKIGKLOBOBLSR-UHFFFAOYSA-N
MW458.67 g/mol
LogP6.76
Rot. Bonds5

About 2-[4-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]amino]sulfanylphenyl]propan-2-ol

2-[4-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]amino]sulfanylphenyl]propan-2-ol (PubChem CID 144921544) has the molecular formula C29H34N2OS and a molecular weight of 458.67 g/mol. Its IUPAC name is 2-[4-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]amino]sulfanylphenyl]propan-2-ol.

Molecular Properties

Compound Name2-[4-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]amino]sulfanylphenyl]propan-2-ol
PubChem CID144921544
Molecular FormulaC29H34N2OS
Molecular Weight458.67 g/mol
Exact Mass458.24
IUPAC Name2-[4-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]amino]sulfanylphenyl]propan-2-ol
SMILESCC(C)(O)c1ccc(SNC2CCCC(N3c4ccccc4CCc4ccccc43)C2)cc1
InChIInChI=1S/C29H34N2OS/c1-29(2,32)23-16-18-26(19-17-23)33-30-24-10-7-11-25(20-24)31-27-12-5-3-8-21(27)14-15-22-9-4-6-13-28(22)31/h3-6,8-9,12-13,16-19,24-25,30,32H,7,10-11,14-15,20H2,1-2H3
InChIKeyHRKIGKLOBOBLSR-UHFFFAOYSA-N
XLogP6.76
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.67
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]amino]sulfanylphenyl]propan-2-ol?
The IUPAC name of 2-[4-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]amino]sulfanylphenyl]propan-2-ol (CID 144921544) is 2-[4-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]amino]sulfanylphenyl]propan-2-ol.
What is the SMILES notation for 2-[4-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]amino]sulfanylphenyl]propan-2-ol?
The canonical SMILES for 2-[4-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]amino]sulfanylphenyl]propan-2-ol is CC(C)(O)c1ccc(SNC2CCCC(N3c4ccccc4CCc4ccccc43)C2)cc1.
What is the InChIKey of 2-[4-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]amino]sulfanylphenyl]propan-2-ol?
The InChIKey is HRKIGKLOBOBLSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N2OS/c1-29(2,32)23-16-18-26(19-17-23)33-30-24-10-7-11-25(20-24)31-27-12-5-3-8-21(27)14-15-22-9-4-6-13-28(22)31/h3-6,8-9,12-13,16-19,24-25,30,32H,7,10-11,14-15,20H2,1-2H3.
What are the key properties of 2-[4-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]amino]sulfanylphenyl]propan-2-ol?
2-[4-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]amino]sulfanylphenyl]propan-2-ol has a molecular weight of 458.67 g/mol, XLogP of 6.76, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)cyclohexyl]amino]sulfanylphenyl]propan-2-ol is sourced from PubChem (CID 144921544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).