4-(4-benzoylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;(Z)-but-2-enedioic acid

C33H35N3O6S — CID 54581134

IUPAC4-(4-benzoylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;(Z)-but-2-enedioic acid
SMILESO=C(CCCN1CCN(C(=O)c2ccccc2)CC1)NC1c2ccccc2CSc2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C29H31N3O2S.C4H4O4/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;5-3(6)1-2-4(7)8/h1-7,9-14,28H,8,15-21H2,(H,30,33);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNNXFJZLOJPZLTP-BTJKTKAUSA-N
MW601.73 g/mol
LogP4.45
Rot. Bonds8

About 4-(4-benzoylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;(Z)-but-2-enedioic acid

4-(4-benzoylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;(Z)-but-2-enedioic acid (PubChem CID 54581134) has the molecular formula C33H35N3O6S and a molecular weight of 601.73 g/mol. Its IUPAC name is 4-(4-benzoylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;(Z)-but-2-enedioic acid.

Molecular Properties

Compound Name4-(4-benzoylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;(Z)-but-2-enedioic acid
PubChem CID54581134
Molecular FormulaC33H35N3O6S
Molecular Weight601.73 g/mol
Exact Mass601.22
IUPAC Name4-(4-benzoylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;(Z)-but-2-enedioic acid
SMILESO=C(CCCN1CCN(C(=O)c2ccccc2)CC1)NC1c2ccccc2CSc2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C29H31N3O2S.C4H4O4/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;5-3(6)1-2-4(7)8/h1-7,9-14,28H,8,15-21H2,(H,30,33);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyNNXFJZLOJPZLTP-BTJKTKAUSA-N
XLogP4.45
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.73
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

Monatepil Maleate
CID 5282401
(Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(4-phenylpiperazin-1-yl)butanamide
CID 13656437
4-(4-benzylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;bis((Z)-but-2-enedioic acid)
CID 13656442
bis((Z)-but-2-enedioic acid);N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-(3-phenylpropyl)piperazin-1-yl]butanamide
CID 13656502
(Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(4-phenacylpiperazin-1-yl)butanamide
CID 14183177
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
(Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide
CID 54581133
1,2-Ethanediamine, N,N-diethyl-N'-(6,11-dihydro-11-phenyldibenzo(b,e)thiepin-11-yl)-, (Z)-2-butenedioate (1:1)
CID 6448285
1,2-Ethanediamine, N-(6,11-dihydro-11-phenyldibenzo(b,e)thiepin-11-yl)-, (Z)-2-butenedioate (1:1)
CID 6448289
1-Piperazineacetamide, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-4-(2-hydroxyethyl)-, (Z)-2-butenedioate (1:2) (salt)
CID 6450702
N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]butanamide
CID 14183172
N-(2-aminoethyl)-2-[3-[[(1-benzylpiperidin-4-yl)-(4-thiophen-2-ylbutanoyl)amino]methyl]phenyl]benzamide;2,2,2-trifluoroacetic acid
CID 21987282

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzoylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;(Z)-but-2-enedioic acid?
The IUPAC name of 4-(4-benzoylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;(Z)-but-2-enedioic acid (CID 54581134) is 4-(4-benzoylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;(Z)-but-2-enedioic acid.
What is the SMILES notation for 4-(4-benzoylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;(Z)-but-2-enedioic acid?
The canonical SMILES for 4-(4-benzoylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;(Z)-but-2-enedioic acid is O=C(CCCN1CCN(C(=O)c2ccccc2)CC1)NC1c2ccccc2CSc2ccccc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of 4-(4-benzoylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;(Z)-but-2-enedioic acid?
The InChIKey is NNXFJZLOJPZLTP-BTJKTKAUSA-N. The full InChI is InChI=1S/C29H31N3O2S.C4H4O4/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;5-3(6)1-2-4(7)8/h1-7,9-14,28H,8,15-21H2,(H,30,33);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of 4-(4-benzoylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;(Z)-but-2-enedioic acid?
4-(4-benzoylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;(Z)-but-2-enedioic acid has a molecular weight of 601.73 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzoylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;(Z)-but-2-enedioic acid is sourced from PubChem (CID 54581134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).