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

C34H37N3O6S — CID 14183177

IUPAC(Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(4-phenacylpiperazin-1-yl)butanamide
SMILESO=C(CCCN1CCN(CC(=O)c2ccccc2)CC1)NC1c2ccccc2CSc2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C30H33N3O2S.C4H4O4/c34-27(23-9-2-1-3-10-23)21-33-19-17-32(18-20-33)16-8-15-29(35)31-30-25-12-5-4-11-24(25)22-36-28-14-7-6-13-26(28)30;5-3(6)1-2-4(7)8/h1-7,9-14,30H,8,15-22H2,(H,31,35);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFIVPNJXOYHBUOQ-BTJKTKAUSA-N
MW615.75 g/mol
LogP4.49
Rot. Bonds10

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

(Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(4-phenacylpiperazin-1-yl)butanamide (PubChem CID 14183177) has the molecular formula C34H37N3O6S and a molecular weight of 615.75 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(4-phenacylpiperazin-1-yl)butanamide.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(4-phenacylpiperazin-1-yl)butanamide
PubChem CID14183177
Molecular FormulaC34H37N3O6S
Molecular Weight615.75 g/mol
Exact Mass615.24
IUPAC Name(Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(4-phenacylpiperazin-1-yl)butanamide
SMILESO=C(CCCN1CCN(CC(=O)c2ccccc2)CC1)NC1c2ccccc2CSc2ccccc21.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C30H33N3O2S.C4H4O4/c34-27(23-9-2-1-3-10-23)21-33-19-17-32(18-20-33)16-8-15-29(35)31-30-25-12-5-4-11-24(25)22-36-28-14-7-6-13-26(28)30;5-3(6)1-2-4(7)8/h1-7,9-14,30H,8,15-22H2,(H,31,35);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyFIVPNJXOYHBUOQ-BTJKTKAUSA-N
XLogP4.49
TPSA127.25 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.75
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(4-phenacylpiperazin-1-yl)butanamide?
The IUPAC name of (Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(4-phenacylpiperazin-1-yl)butanamide (CID 14183177) is (Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(4-phenacylpiperazin-1-yl)butanamide.
What is the SMILES notation for (Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(4-phenacylpiperazin-1-yl)butanamide?
The canonical SMILES for (Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(4-phenacylpiperazin-1-yl)butanamide is O=C(CCCN1CCN(CC(=O)c2ccccc2)CC1)NC1c2ccccc2CSc2ccccc21.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(4-phenacylpiperazin-1-yl)butanamide?
The InChIKey is FIVPNJXOYHBUOQ-BTJKTKAUSA-N. The full InChI is InChI=1S/C30H33N3O2S.C4H4O4/c34-27(23-9-2-1-3-10-23)21-33-19-17-32(18-20-33)16-8-15-29(35)31-30-25-12-5-4-11-24(25)22-36-28-14-7-6-13-26(28)30;5-3(6)1-2-4(7)8/h1-7,9-14,30H,8,15-22H2,(H,31,35);1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(4-phenacylpiperazin-1-yl)butanamide?
(Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(4-phenacylpiperazin-1-yl)butanamide has a molecular weight of 615.75 g/mol, XLogP of 4.49, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-(4-phenacylpiperazin-1-yl)butanamide is sourced from PubChem (CID 14183177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).