but-2-enedioic acid;12-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b][1,5]benzoxazepine

C24H27N3O5S — CID 70155904

IUPACbut-2-enedioic acid;12-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b][1,5]benzoxazepine
SMILESCN1CCN(C2=Nc3ccccc3Oc3sc4c(c32)CCCC4)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H23N3OS.C4H4O4/c1-22-10-12-23(13-11-22)19-18-14-6-2-5-9-17(14)25-20(18)24-16-8-4-3-7-15(16)21-19;5-3(6)1-2-4(7)8/h3-4,7-8H,2,5-6,9-13H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyWKENCUDUTKCAEX-UHFFFAOYSA-N
MW469.56 g/mol
LogP3.77
Rot. Bonds2

About but-2-enedioic acid;12-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b][1,5]benzoxazepine

but-2-enedioic acid;12-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b][1,5]benzoxazepine (PubChem CID 70155904) has the molecular formula C24H27N3O5S and a molecular weight of 469.56 g/mol. Its IUPAC name is but-2-enedioic acid;12-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b][1,5]benzoxazepine.

Molecular Properties

Compound Namebut-2-enedioic acid;12-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b][1,5]benzoxazepine
PubChem CID70155904
Molecular FormulaC24H27N3O5S
Molecular Weight469.56 g/mol
Exact Mass469.17
IUPAC Namebut-2-enedioic acid;12-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b][1,5]benzoxazepine
SMILESCN1CCN(C2=Nc3ccccc3Oc3sc4c(c32)CCCC4)CC1.O=C(O)C=CC(=O)O
InChIInChI=1S/C20H23N3OS.C4H4O4/c1-22-10-12-23(13-11-22)19-18-14-6-2-5-9-17(14)25-20(18)24-16-8-4-3-7-15(16)21-19;5-3(6)1-2-4(7)8/h3-4,7-8H,2,5-6,9-13H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyWKENCUDUTKCAEX-UHFFFAOYSA-N
XLogP3.77
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 53.77
H-Bond Donors ≤ 52
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 but-2-enedioic acid;12-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b][1,5]benzoxazepine?
The IUPAC name of but-2-enedioic acid;12-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b][1,5]benzoxazepine (CID 70155904) is but-2-enedioic acid;12-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b][1,5]benzoxazepine.
What is the SMILES notation for but-2-enedioic acid;12-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b][1,5]benzoxazepine?
The canonical SMILES for but-2-enedioic acid;12-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b][1,5]benzoxazepine is CN1CCN(C2=Nc3ccccc3Oc3sc4c(c32)CCCC4)CC1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;12-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b][1,5]benzoxazepine?
The InChIKey is WKENCUDUTKCAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3OS.C4H4O4/c1-22-10-12-23(13-11-22)19-18-14-6-2-5-9-17(14)25-20(18)24-16-8-4-3-7-15(16)21-19;5-3(6)1-2-4(7)8/h3-4,7-8H,2,5-6,9-13H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;12-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b][1,5]benzoxazepine?
but-2-enedioic acid;12-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b][1,5]benzoxazepine has a molecular weight of 469.56 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;12-(4-methylpiperazin-1-yl)-1,2,3,4-tetrahydro-[1]benzothiolo[2,3-b][1,5]benzoxazepine is sourced from PubChem (CID 70155904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).