3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(1,3-thiazol-2-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol

C29H28F3N5O3S2 — CID 166592448

IUPAC3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(1,3-thiazol-2-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
SMILES[H]N=S(=O)(NC1CN(c2nccs2)CC(N2c3ccccc3CCc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H28F3N5O3S2/c30-29(31,32)40-21-11-13-22(14-12-21)42(33,39)35-23-17-36(28-34-15-16-41-28)18-26(27(23)38)37-24-7-3-1-5-19(24)9-10-20-6-2-4-8-25(20)37/h1-8,11-16,23,26-27,38H,9-10,17-18H2,(H2,33,35,39)
InChIKeyDNIZMNNXMHPMNJ-UHFFFAOYSA-N
MW615.70 g/mol
LogP5.51
Rot. Bonds6

About 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(1,3-thiazol-2-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(1,3-thiazol-2-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol (PubChem CID 166592448) has the molecular formula C29H28F3N5O3S2 and a molecular weight of 615.70 g/mol. Its IUPAC name is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(1,3-thiazol-2-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol.

Molecular Properties

Compound Name3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(1,3-thiazol-2-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
PubChem CID166592448
Molecular FormulaC29H28F3N5O3S2
Molecular Weight615.70 g/mol
Exact Mass615.16
IUPAC Name3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(1,3-thiazol-2-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
SMILES[H]N=S(=O)(NC1CN(c2nccs2)CC(N2c3ccccc3CCc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C29H28F3N5O3S2/c30-29(31,32)40-21-11-13-22(14-12-21)42(33,39)35-23-17-36(28-34-15-16-41-28)18-26(27(23)38)37-24-7-3-1-5-19(24)9-10-20-6-2-4-8-25(20)37/h1-8,11-16,23,26-27,38H,9-10,17-18H2,(H2,33,35,39)
InChIKeyDNIZMNNXMHPMNJ-UHFFFAOYSA-N
XLogP5.51
TPSA101.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.70
LogP ≤ 55.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(1,3-thiazol-2-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol with MolForge

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Related Compounds

3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-methylphenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
CID 166592957
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(4-nitrophenyl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
CID 166592834
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-N,N-dimethyl-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidine-1-carboxamide
CID 166592826
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-N-(2-fluorophenyl)-4-hydroxy-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidine-1-carboxamide
CID 166592928
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(2-fluorophenyl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
CID 166592630
N-[(4R,5S)-5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxyoxan-3-yl]-4-(trifluoromethoxy)benzenesulfonamide
CID 140905110
N-[(1R,2R,3S)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 118374266
N-[(2R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-2-hydroxycyclohexyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 146830114
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]-1-[3-(trifluoromethyl)phenyl]piperidin-4-ol
CID 166592936
(4R)-3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-4-hydroxy-N-phenyl-5-[[4-(trifluoromethoxy)phenyl]sulfonylamino]piperidine-1-sulfonamide
CID 140905128
3-(3,8-difluoro-5,6-dihydrobenzo[b][1]benzazepin-11-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol
CID 166592438
(1R,2S,6R)-2-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-6-[[N-methyl-S-[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]cyclohexan-1-ol
CID 166592655

Frequently Asked Questions

What is the IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(1,3-thiazol-2-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol?
The IUPAC name of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(1,3-thiazol-2-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol (CID 166592448) is 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(1,3-thiazol-2-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol.
What is the SMILES notation for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(1,3-thiazol-2-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol?
The canonical SMILES for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(1,3-thiazol-2-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol is [H]N=S(=O)(NC1CN(c2nccs2)CC(N2c3ccccc3CCc3ccccc32)C1O)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(1,3-thiazol-2-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol?
The InChIKey is DNIZMNNXMHPMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F3N5O3S2/c30-29(31,32)40-21-11-13-22(14-12-21)42(33,39)35-23-17-36(28-34-15-16-41-28)18-26(27(23)38)37-24-7-3-1-5-19(24)9-10-20-6-2-4-8-25(20)37/h1-8,11-16,23,26-27,38H,9-10,17-18H2,(H2,33,35,39).
What are the key properties of 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(1,3-thiazol-2-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol?
3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(1,3-thiazol-2-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol has a molecular weight of 615.70 g/mol, XLogP of 5.51, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-1-(1,3-thiazol-2-yl)-5-[[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]amino]piperidin-4-ol is sourced from PubChem (CID 166592448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).