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

C28H43N3OS — CID 14879755

IUPACN-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-cyclohexylpiperazin-1-yl)butanamide
SMILESO=C(CCCN1CCN(C2CCCCC2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C28H43N3OS/c32-27(15-8-16-30-17-19-31(20-18-30)23-10-2-1-3-11-23)29-28-24-12-5-4-9-22(24)21-33-26-14-7-6-13-25(26)28/h6-7,13-14,22-24,28H,1-5,8-12,15-21H2,(H,29,32)/t22-,24+,28+/m0/s1
InChIKeyJXIOCKMNOAEWBT-ZQIDGUAPSA-N
MW469.74 g/mol
LogP5.49
Rot. Bonds6

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

N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-cyclohexylpiperazin-1-yl)butanamide (PubChem CID 14879755) has the molecular formula C28H43N3OS and a molecular weight of 469.74 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-cyclohexylpiperazin-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-cyclohexylpiperazin-1-yl)butanamide
PubChem CID14879755
Molecular FormulaC28H43N3OS
Molecular Weight469.74 g/mol
Exact Mass469.31
IUPAC NameN-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-cyclohexylpiperazin-1-yl)butanamide
SMILESO=C(CCCN1CCN(C2CCCCC2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C28H43N3OS/c32-27(15-8-16-30-17-19-31(20-18-30)23-10-2-1-3-11-23)29-28-24-12-5-4-9-22(24)21-33-26-14-7-6-13-25(26)28/h6-7,13-14,22-24,28H,1-5,8-12,15-21H2,(H,29,32)/t22-,24+,28+/m0/s1
InChIKeyJXIOCKMNOAEWBT-ZQIDGUAPSA-N
XLogP5.49
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.74
LogP ≤ 55.49
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-cyclohexylpiperazin-1-yl)butanamide with MolForge

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Related Compounds

Monatepil
CID 60810
N-[[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49781892
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
N-[[(5R)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49782791
N-[[(5S)-5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]methyl]acetamide
CID 49782792
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

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-cyclohexylpiperazin-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-cyclohexylpiperazin-1-yl)butanamide (CID 14879755) is N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-cyclohexylpiperazin-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-cyclohexylpiperazin-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-cyclohexylpiperazin-1-yl)butanamide is O=C(CCCN1CCN(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-cyclohexylpiperazin-1-yl)butanamide?
The InChIKey is JXIOCKMNOAEWBT-ZQIDGUAPSA-N. The full InChI is InChI=1S/C28H43N3OS/c32-27(15-8-16-30-17-19-31(20-18-30)23-10-2-1-3-11-23)29-28-24-12-5-4-9-22(24)21-33-26-14-7-6-13-25(26)28/h6-7,13-14,22-24,28H,1-5,8-12,15-21H2,(H,29,32)/t22-,24+,28+/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-cyclohexylpiperazin-1-yl)butanamide?
N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-cyclohexylpiperazin-1-yl)butanamide has a molecular weight of 469.74 g/mol, XLogP of 5.49, 6 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-cyclohexylpiperazin-1-yl)butanamide is sourced from PubChem (CID 14879755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).