N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzhydrylpiperazin-1-yl)butanamide

C35H43N3OS — CID 14879769

IUPACN-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzhydrylpiperazin-1-yl)butanamide
SMILESO=C(CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C35H43N3OS/c39-33(36-34-30-17-8-7-16-29(30)26-40-32-19-10-9-18-31(32)34)20-11-21-37-22-24-38(25-23-37)35(27-12-3-1-4-13-27)28-14-5-2-6-15-28/h1-6,9-10,12-15,18-19,29-30,34-35H,7-8,11,16-17,20-26H2,(H,36,39)/t29-,30+,34+/m0/s1
InChIKeyHGWNJTDOLATDDT-YIQDYSAESA-N
MW553.82 g/mol
LogP6.94
Rot. Bonds8

About N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzhydrylpiperazin-1-yl)butanamide

N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzhydrylpiperazin-1-yl)butanamide (PubChem CID 14879769) has the molecular formula C35H43N3OS and a molecular weight of 553.82 g/mol. Its IUPAC name is N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzhydrylpiperazin-1-yl)butanamide.

Molecular Properties

Compound NameN-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzhydrylpiperazin-1-yl)butanamide
PubChem CID14879769
Molecular FormulaC35H43N3OS
Molecular Weight553.82 g/mol
Exact Mass553.31
IUPAC NameN-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzhydrylpiperazin-1-yl)butanamide
SMILESO=C(CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C35H43N3OS/c39-33(36-34-30-17-8-7-16-29(30)26-40-32-19-10-9-18-31(32)34)20-11-21-37-22-24-38(25-23-37)35(27-12-3-1-4-13-27)28-14-5-2-6-15-28/h1-6,9-10,12-15,18-19,29-30,34-35H,7-8,11,16-17,20-26H2,(H,36,39)/t29-,30+,34+/m0/s1
InChIKeyHGWNJTDOLATDDT-YIQDYSAESA-N
XLogP6.94
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.82
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzhydrylpiperazin-1-yl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Monatepil
CID 60810
2-methyl-N-[[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]propanamide
CID 49781893
2,2-dimethyl-N-[[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]propanamide
CID 49781894
2-methyl-N-[[(5R)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]propanamide
CID 49782794
2-methyl-N-[[(5S)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]propanamide
CID 49782998
N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide
CID 13656407
N-[(6aR,10aR,11S)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide
CID 13656409
N-[(6aR,10aS,11S)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide
CID 13656411
N-[(6aR,10aS,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-(4-fluorophenyl)piperazin-1-yl]butanamide
CID 13656412
4-(4-benzylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;bis((Z)-but-2-enedioic acid)
CID 13656442
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(4-methylphenyl)piperazin-1-yl]butanamide
CID 13656457
bis((Z)-but-2-enedioic acid);N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(3-phenylpropyl)piperazin-1-yl]butanamide
CID 13656502

Frequently Asked Questions

What is the IUPAC name of N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzhydrylpiperazin-1-yl)butanamide?
The IUPAC name of N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzhydrylpiperazin-1-yl)butanamide (CID 14879769) is N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzhydrylpiperazin-1-yl)butanamide.
What is the SMILES notation for N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzhydrylpiperazin-1-yl)butanamide?
The canonical SMILES for N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzhydrylpiperazin-1-yl)butanamide is O=C(CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21.
What is the InChIKey of N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzhydrylpiperazin-1-yl)butanamide?
The InChIKey is HGWNJTDOLATDDT-YIQDYSAESA-N. The full InChI is InChI=1S/C35H43N3OS/c39-33(36-34-30-17-8-7-16-29(30)26-40-32-19-10-9-18-31(32)34)20-11-21-37-22-24-38(25-23-37)35(27-12-3-1-4-13-27)28-14-5-2-6-15-28/h1-6,9-10,12-15,18-19,29-30,34-35H,7-8,11,16-17,20-26H2,(H,36,39)/t29-,30+,34+/m0/s1.
What are the key properties of N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzhydrylpiperazin-1-yl)butanamide?
N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzhydrylpiperazin-1-yl)butanamide has a molecular weight of 553.82 g/mol, XLogP of 6.94, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzhydrylpiperazin-1-yl)butanamide is sourced from PubChem (CID 14879769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).