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

C30H41N3OS — CID 14879767

IUPACN-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-(2-phenylethyl)piperazin-1-yl]butanamide
SMILESO=C(CCCN1CCN(CCc2ccccc2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C30H41N3OS/c34-29(15-8-17-32-19-21-33(22-20-32)18-16-24-9-2-1-3-10-24)31-30-26-12-5-4-11-25(26)23-35-28-14-7-6-13-27(28)30/h1-3,6-7,9-10,13-14,25-26,30H,4-5,8,11-12,15-23H2,(H,31,34)/t25-,26+,30+/m0/s1
InChIKeyUHWTXEQQJFGSFA-LUXHBGHRSA-N
MW491.75 g/mol
LogP5.40
Rot. Bonds8

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

N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-(2-phenylethyl)piperazin-1-yl]butanamide (PubChem CID 14879767) has the molecular formula C30H41N3OS and a molecular weight of 491.75 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-(2-phenylethyl)piperazin-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-(2-phenylethyl)piperazin-1-yl]butanamide
PubChem CID14879767
Molecular FormulaC30H41N3OS
Molecular Weight491.75 g/mol
Exact Mass491.30
IUPAC NameN-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-(2-phenylethyl)piperazin-1-yl]butanamide
SMILESO=C(CCCN1CCN(CCc2ccccc2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C30H41N3OS/c34-29(15-8-17-32-19-21-33(22-20-32)18-16-24-9-2-1-3-10-24)31-30-26-12-5-4-11-25(26)23-35-28-14-7-6-13-27(28)30/h1-3,6-7,9-10,13-14,25-26,30H,4-5,8,11-12,15-23H2,(H,31,34)/t25-,26+,30+/m0/s1
InChIKeyUHWTXEQQJFGSFA-LUXHBGHRSA-N
XLogP5.40
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.75
LogP ≤ 55.40
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-(2-phenylethyl)piperazin-1-yl]butanamide with MolForge

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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-(2-phenylethyl)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-(2-phenylethyl)piperazin-1-yl]butanamide (CID 14879767) is N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-(2-phenylethyl)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-(2-phenylethyl)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-(2-phenylethyl)piperazin-1-yl]butanamide is O=C(CCCN1CCN(CCc2ccccc2)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-(2-phenylethyl)piperazin-1-yl]butanamide?
The InChIKey is UHWTXEQQJFGSFA-LUXHBGHRSA-N. The full InChI is InChI=1S/C30H41N3OS/c34-29(15-8-17-32-19-21-33(22-20-32)18-16-24-9-2-1-3-10-24)31-30-26-12-5-4-11-25(26)23-35-28-14-7-6-13-27(28)30/h1-3,6-7,9-10,13-14,25-26,30H,4-5,8,11-12,15-23H2,(H,31,34)/t25-,26+,30+/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-(2-phenylethyl)piperazin-1-yl]butanamide?
N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-[4-(2-phenylethyl)piperazin-1-yl]butanamide has a molecular weight of 491.75 g/mol, XLogP of 5.40, 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-(2-phenylethyl)piperazin-1-yl]butanamide is sourced from PubChem (CID 14879767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).