bis((E)-but-2-enedioic acid);N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide

C30H35N3O10S — CID 6450702

IUPACbis((E)-but-2-enedioic acid);N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CCO)CC1)NC1c2ccccc2CSc2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H27N3O2S.2C4H4O4/c26-14-13-24-9-11-25(12-10-24)15-21(27)23-22-18-6-2-1-5-17(18)16-28-20-8-4-3-7-19(20)22;2*5-3(6)1-2-4(7)8/h1-8,22,26H,9-16H2,(H,23,27);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyHDOKHXNJMFQWMQ-LVEZLNDCSA-N
MW629.69 g/mol
LogP1.53
Rot. Bonds9

About bis((E)-but-2-enedioic acid);N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide

bis((E)-but-2-enedioic acid);N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide (PubChem CID 6450702) has the molecular formula C30H35N3O10S and a molecular weight of 629.69 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide.

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
PubChem CID6450702
Molecular FormulaC30H35N3O10S
Molecular Weight629.69 g/mol
Exact Mass629.20
IUPAC Namebis((E)-but-2-enedioic acid);N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide
SMILESO=C(CN1CCN(CCO)CC1)NC1c2ccccc2CSc2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C22H27N3O2S.2C4H4O4/c26-14-13-24-9-11-25(12-10-24)15-21(27)23-22-18-6-2-1-5-17(18)16-28-20-8-4-3-7-19(20)22;2*5-3(6)1-2-4(7)8/h1-8,22,26H,9-16H2,(H,23,27);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+
InChIKeyHDOKHXNJMFQWMQ-LVEZLNDCSA-N
XLogP1.53
TPSA205.01 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.69
LogP ≤ 51.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze bis((E)-but-2-enedioic acid);N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
2-[4-(3-dibenzo[b,e]thiepin-11(6H)-ylidenepropyl)-1-piperazinyl]ethanol
CID 23723168
(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
4-(4-benzoylpiperazin-1-yl)-N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)butanamide;(Z)-but-2-enedioic acid
CID 54581134
4-Morpholineacetamide, N-(6,11-dihydrodibenzo(b,e)thiepin-11-yl)-, monohydrochloride
CID 3088229
1-Piperazinecarboxylic acid, 4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, ethyl ester, maleate (1:1)
CID 6444458
Piperazine, 1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, maleate (1:1)
CID 6444459
1-Piperazineethanol, 4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, maleate (1:1)
CID 6444468
1-Piperazinecarboxaldehyde, 4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, maleate (1:1)
CID 6444469
1-Piperazineethanol, 4-(10,11-dihydro-2-(methylthio)dibenzo(b,f)thiepin-10-yl)-, (Z)-2-butenedioate (1:2)
CID 6446343

Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The IUPAC name of bis((E)-but-2-enedioic acid);N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide (CID 6450702) is bis((E)-but-2-enedioic acid);N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide.
What is the SMILES notation for bis((E)-but-2-enedioic acid);N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The canonical SMILES for bis((E)-but-2-enedioic acid);N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide is O=C(CN1CCN(CCO)CC1)NC1c2ccccc2CSc2ccccc21.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
The InChIKey is HDOKHXNJMFQWMQ-LVEZLNDCSA-N. The full InChI is InChI=1S/C22H27N3O2S.2C4H4O4/c26-14-13-24-9-11-25(12-10-24)15-21(27)23-22-18-6-2-1-5-17(18)16-28-20-8-4-3-7-19(20)22;2*5-3(6)1-2-4(7)8/h1-8,22,26H,9-16H2,(H,23,27);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide?
bis((E)-but-2-enedioic acid);N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide has a molecular weight of 629.69 g/mol, XLogP of 1.53, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);N-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamide is sourced from PubChem (CID 6450702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).