(E)-but-2-enedioic acid;1-phenyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine

C24H28N2O4S — CID 6445101

IUPAC(E)-but-2-enedioic acid;1-phenyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine
SMILESO=C(O)/C=C/C(=O)O.c1ccc(N2CCN(C3CCCSc4ccccc43)CC2)cc1
InChIInChI=1S/C20H24N2S.C4H4O4/c1-2-7-17(8-3-1)21-12-14-22(15-13-21)19-10-6-16-23-20-11-5-4-9-18(19)20;5-3(6)1-2-4(7)8/h1-5,7-9,11,19H,6,10,12-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQYTWCMIWHDAVTG-WLHGVMLRSA-N
MW440.57 g/mol
LogP4.15
Rot. Bonds4

About (E)-but-2-enedioic acid;1-phenyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine

(E)-but-2-enedioic acid;1-phenyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine (PubChem CID 6445101) has the molecular formula C24H28N2O4S and a molecular weight of 440.57 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-phenyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-phenyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine
PubChem CID6445101
Molecular FormulaC24H28N2O4S
Molecular Weight440.57 g/mol
Exact Mass440.18
IUPAC Name(E)-but-2-enedioic acid;1-phenyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine
SMILESO=C(O)/C=C/C(=O)O.c1ccc(N2CCN(C3CCCSc4ccccc43)CC2)cc1
InChIInChI=1S/C20H24N2S.C4H4O4/c1-2-7-17(8-3-1)21-12-14-22(15-13-21)19-10-6-16-23-20-11-5-4-9-18(19)20;5-3(6)1-2-4(7)8/h1-5,7-9,11,19H,6,10,12-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyQYTWCMIWHDAVTG-WLHGVMLRSA-N
XLogP4.15
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(Z)-but-2-enedioic acid;4-[5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepin-3-yl]morpholine
CID 163332582
1-(3,4-dihydro-2H-thiochromen-4-yl)-2-methylpyrrolidine-3-carboxylic acid
CID 79383719
but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine
CID 70458281
4-[4-[(5R)-1-chloro-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]piperazin-1-yl]benzoic acid
CID 171769087
bis((Z)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 20840583
bis((E)-but-2-enedioic acid);1-(3-chloro-2-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine
CID 6446722
1-(3,4-dihydro-2H-thiochromen-4-yl)piperidin-4-amine
CID 43130869
1-(azetidin-3-yl)-4-(3,4-dihydro-2H-thiochromen-4-yl)piperazine
CID 66203482
bis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine
CID 6447422
N-[2-(4-phenylpiperazin-1-yl)cyclododecylidene]hydroxylamine
CID 4249511
(E)-but-2-enedioic acid;1-[3-chloro-2-(trifluoromethyl)-5,6-dihydrobenzo[b][1]benzothiepin-5-yl]-4-methylpiperazine
CID 6446492
N-methyl-2-[4-[[(5S)-2,3,4,5-tetrahydro-1-benzothiepin-5-yl]amino]piperidin-1-yl]acetamide
CID 97062268

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;1-phenyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine?
The IUPAC name of (E)-but-2-enedioic acid;1-phenyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine (CID 6445101) is (E)-but-2-enedioic acid;1-phenyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-phenyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine?
The canonical SMILES for (E)-but-2-enedioic acid;1-phenyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine is O=C(O)/C=C/C(=O)O.c1ccc(N2CCN(C3CCCSc4ccccc43)CC2)cc1.
What is the InChIKey of (E)-but-2-enedioic acid;1-phenyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine?
The InChIKey is QYTWCMIWHDAVTG-WLHGVMLRSA-N. The full InChI is InChI=1S/C20H24N2S.C4H4O4/c1-2-7-17(8-3-1)21-12-14-22(15-13-21)19-10-6-16-23-20-11-5-4-9-18(19)20;5-3(6)1-2-4(7)8/h1-5,7-9,11,19H,6,10,12-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-phenyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine?
(E)-but-2-enedioic acid;1-phenyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine has a molecular weight of 440.57 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-phenyl-4-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperazine is sourced from PubChem (CID 6445101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).