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

C29H37N3O2S — CID 14879772

IUPACN-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzoylpiperazin-1-yl)butanamide
SMILESO=C(CCCN1CCN(C(=O)c2ccccc2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C29H37N3O2S/c33-27(15-8-16-31-17-19-32(20-18-31)29(34)22-9-2-1-3-10-22)30-28-24-12-5-4-11-23(24)21-35-26-14-7-6-13-25(26)28/h1-3,6-7,9-10,13-14,23-24,28H,4-5,8,11-12,15-21H2,(H,30,33)/t23-,24+,28+/m0/s1
InChIKeyWHQSXQKKJDLGCH-VYKTZEHYSA-N
MW491.70 g/mol
LogP4.99
Rot. Bonds6

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

N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzoylpiperazin-1-yl)butanamide (PubChem CID 14879772) has the molecular formula C29H37N3O2S and a molecular weight of 491.70 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-benzoylpiperazin-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-benzoylpiperazin-1-yl)butanamide
PubChem CID14879772
Molecular FormulaC29H37N3O2S
Molecular Weight491.70 g/mol
Exact Mass491.26
IUPAC NameN-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzoylpiperazin-1-yl)butanamide
SMILESO=C(CCCN1CCN(C(=O)c2ccccc2)CC1)N[C@H]1c2ccccc2SC[C@@H]2CCCC[C@H]21
InChIInChI=1S/C29H37N3O2S/c33-27(15-8-16-31-17-19-32(20-18-31)29(34)22-9-2-1-3-10-22)30-28-24-12-5-4-11-23(24)21-35-26-14-7-6-13-25(26)28/h1-3,6-7,9-10,13-14,23-24,28H,4-5,8,11-12,15-21H2,(H,30,33)/t23-,24+,28+/m0/s1
InChIKeyWHQSXQKKJDLGCH-VYKTZEHYSA-N
XLogP4.99
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.70
LogP ≤ 54.99
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-benzoylpiperazin-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-benzoylpiperazin-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-benzoylpiperazin-1-yl)butanamide (CID 14879772) is N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzoylpiperazin-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-benzoylpiperazin-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-benzoylpiperazin-1-yl)butanamide is O=C(CCCN1CCN(C(=O)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-benzoylpiperazin-1-yl)butanamide?
The InChIKey is WHQSXQKKJDLGCH-VYKTZEHYSA-N. The full InChI is InChI=1S/C29H37N3O2S/c33-27(15-8-16-31-17-19-32(20-18-31)29(34)22-9-2-1-3-10-22)30-28-24-12-5-4-11-23(24)21-35-26-14-7-6-13-25(26)28/h1-3,6-7,9-10,13-14,23-24,28H,4-5,8,11-12,15-21H2,(H,30,33)/t23-,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-benzoylpiperazin-1-yl)butanamide?
N-[(6aR,10aR,11R)-6,6a,7,8,9,10,10a,11-octahydrobenzo[c][1]benzothiepin-11-yl]-4-(4-benzoylpiperazin-1-yl)butanamide has a molecular weight of 491.70 g/mol, XLogP of 4.99, 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-benzoylpiperazin-1-yl)butanamide is sourced from PubChem (CID 14879772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).