(Z)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine

C19H21N5O4S — CID 6435401

IUPAC(Z)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine
SMILESCN1CCN(C2=Nc3ccccc3Sc3nccn32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H17N5S.C4H4O4/c1-18-8-10-19(11-9-18)14-17-12-4-2-3-5-13(12)21-15-16-6-7-20(14)15;5-3(6)1-2-4(7)8/h2-7H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVVNCUDFIJWCVHI-BTJKTKAUSA-N
MW415.48 g/mol
LogP1.84
Rot. Bonds2

About (Z)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine

(Z)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine (PubChem CID 6435401) has the molecular formula C19H21N5O4S and a molecular weight of 415.48 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine
PubChem CID6435401
Molecular FormulaC19H21N5O4S
Molecular Weight415.48 g/mol
Exact Mass415.13
IUPAC Name(Z)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine
SMILESCN1CCN(C2=Nc3ccccc3Sc3nccn32)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C15H17N5S.C4H4O4/c1-18-8-10-19(11-9-18)14-17-12-4-2-3-5-13(12)21-15-16-6-7-20(14)15;5-3(6)1-2-4(7)8/h2-7H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVVNCUDFIJWCVHI-BTJKTKAUSA-N
XLogP1.84
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-piperazin-1-ylimidazo[2,1-b][1,3,5]benzothiadiazepine;hydrobromide
CID 70476824
bis((Z)-but-2-enedioic acid);6-(4-methylpiperazin-1-yl)-[1]benzothiepino[2,3-b]pyridine
CID 6434358
1-methyl-4-(1-phenylimidazol-2-yl)piperazine
CID 21029534
(E)-but-2-enedioic acid;10-ethyl-4-(4-methylpiperazin-1-yl)thieno[3,4-b][1,5]benzodiazepine
CID 12521683
(Z)-but-2-enedioic acid;6-(4-methylpiperazin-1-yl)-6H-benzo[b][1]benzothiepin-5-one
CID 6433684
but-2-enedioic acid;1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-4-methylpiperazine
CID 70458281
[6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepin-8-yl] trifluoromethanesulfonate
CID 10049758
but-2-enedioic acid;12-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b][1,5]benzoxazepine
CID 70155904
bis((E)-but-2-enedioic acid);1-(2-chloro-11,12-dihydro-10H-benzo[b][1]benzothiocin-12-yl)-4-methylpiperazine
CID 6447422
8-chloro-6-(4-methylpiperazin-1-yl)benzo[b][1,4]benzothiazepine;hydrochloride
CID 138399673
(Z)-but-2-enedioic acid;1-methyl-4-(3-methylsulfanyl-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)piperazine
CID 20840426
1-(4-benzo[b][1,4]benzothiazepin-6-ylpiperazin-1-yl)ethanone
CID 44546073

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine?
The IUPAC name of (Z)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine (CID 6435401) is (Z)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine.
What is the SMILES notation for (Z)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine?
The canonical SMILES for (Z)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine is CN1CCN(C2=Nc3ccccc3Sc3nccn32)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine?
The InChIKey is VVNCUDFIJWCVHI-BTJKTKAUSA-N. The full InChI is InChI=1S/C15H17N5S.C4H4O4/c1-18-8-10-19(11-9-18)14-17-12-4-2-3-5-13(12)21-15-16-6-7-20(14)15;5-3(6)1-2-4(7)8/h2-7H,8-11H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine?
(Z)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine has a molecular weight of 415.48 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;5-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3,5]benzothiadiazepine is sourced from PubChem (CID 6435401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).