N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide

C31H35N3OS — CID 14183172

IUPACN-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide
SMILESO=C(CCCN1CCN(C/C=C/c2ccccc2)CC1)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C31H35N3OS/c35-30(32-31-27-14-5-4-13-26(27)24-36-29-16-7-6-15-28(29)31)17-9-19-34-22-20-33(21-23-34)18-8-12-25-10-2-1-3-11-25/h1-8,10-16,31H,9,17-24H2,(H,32,35)/b12-8+
InChIKeyIRXNIDKGCMSOEL-XYOKQWHBSA-N
MW497.71 g/mol
LogP5.61
Rot. Bonds8

About N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide

N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide (PubChem CID 14183172) has the molecular formula C31H35N3OS and a molecular weight of 497.71 g/mol. Its IUPAC name is N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide.

Molecular Properties

Compound NameN-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide
PubChem CID14183172
Molecular FormulaC31H35N3OS
Molecular Weight497.71 g/mol
Exact Mass497.25
IUPAC NameN-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide
SMILESO=C(CCCN1CCN(C/C=C/c2ccccc2)CC1)NC1c2ccccc2CSc2ccccc21
InChIInChI=1S/C31H35N3OS/c35-30(32-31-27-14-5-4-13-26(27)24-36-29-16-7-6-15-28(29)31)17-9-19-34-22-20-33(21-23-34)18-8-12-25-10-2-1-3-11-25/h1-8,10-16,31H,9,17-24H2,(H,32,35)/b12-8+
InChIKeyIRXNIDKGCMSOEL-XYOKQWHBSA-N
XLogP5.61
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.71
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide?
The IUPAC name of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide (CID 14183172) is N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide.
What is the SMILES notation for N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide?
The canonical SMILES for N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide is O=C(CCCN1CCN(C/C=C/c2ccccc2)CC1)NC1c2ccccc2CSc2ccccc21.
What is the InChIKey of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide?
The InChIKey is IRXNIDKGCMSOEL-XYOKQWHBSA-N. The full InChI is InChI=1S/C31H35N3OS/c35-30(32-31-27-14-5-4-13-26(27)24-36-29-16-7-6-15-28(29)31)17-9-19-34-22-20-33(21-23-34)18-8-12-25-10-2-1-3-11-25/h1-8,10-16,31H,9,17-24H2,(H,32,35)/b12-8+.
What are the key properties of N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide?
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide has a molecular weight of 497.71 g/mol, XLogP of 5.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide is sourced from PubChem (CID 14183172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).