N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide

C31H41N3OS — CID 14879761

About N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide

N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide (PubChem CID 14879761) has the molecular formula C31H41N3OS and a molecular weight of 503.76 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-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide.

Molecular Properties

• Compound Name: N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide
• PubChem CID: 14879761
• Molecular Formula: C31H41N3OS
• Molecular Weight: 503.76 g/mol
• Exact Mass: 503.30
• IUPAC Name: N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide
• SMILES: O=C(CCCN1CCN(C/C=C/c2ccccc2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21
• InChI: InChI=1S/C31H41N3OS/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/h1-3,6-8,10-12,15-16,26-27,31H,4-5,9,13-14,17-24H2,(H,32,35)/b12-8+/t26-,27+,31+/m0/s1
• InChIKey: XEDCDXNHPOXCNC-CUXWIDLWSA-N
• XLogP: 5.87
• TPSA: 35.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.76
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-[(E)-3-phenylprop-2-enyl]piperazin-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-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide (CID 14879761) is N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-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-[(E)-3-phenylprop-2-enyl]piperazin-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-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide is O=C(CCCN1CCN(C/C=C/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-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide?

The InChIKey is XEDCDXNHPOXCNC-CUXWIDLWSA-N. The full InChI is InChI=1S/C31H41N3OS/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/h1-3,6-8,10-12,15-16,26-27,31H,4-5,9,13-14,17-24H2,(H,32,35)/b12-8+/t26-,27+,31+/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-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide?

N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide has a molecular weight of 503.76 g/mol, XLogP of 5.87, 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-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide is sourced from PubChem (CID 14879761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).