(Z)-but-2-enedioic acid;1-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperidine

C19H25NO4S — CID 6445098

IUPAC(Z)-but-2-enedioic acid;1-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperidine
SMILESO=C(O)/C=C\C(=O)O.c1ccc2c(c1)SCCCC2N1CCCCC1
InChIInChI=1S/C15H21NS.C4H4O4/c1-4-10-16(11-5-1)14-8-6-12-17-15-9-3-2-7-13(14)15;5-3(6)1-2-4(7)8/h2-3,7,9,14H,1,4-6,8,10-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyUXLJUQKZLCQCRS-BTJKTKAUSA-N
MW363.48 g/mol
LogP3.81
Rot. Bonds3

About (Z)-but-2-enedioic acid;1-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperidine

(Z)-but-2-enedioic acid;1-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperidine (PubChem CID 6445098) has the molecular formula C19H25NO4S and a molecular weight of 363.48 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperidine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperidine
PubChem CID6445098
Molecular FormulaC19H25NO4S
Molecular Weight363.48 g/mol
Exact Mass363.15
IUPAC Name(Z)-but-2-enedioic acid;1-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperidine
SMILESO=C(O)/C=C\C(=O)O.c1ccc2c(c1)SCCCC2N1CCCCC1
InChIInChI=1S/C15H21NS.C4H4O4/c1-4-10-16(11-5-1)14-8-6-12-17-15-9-3-2-7-13(14)15;5-3(6)1-2-4(7)8/h2-3,7,9,14H,1,4-6,8,10-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyUXLJUQKZLCQCRS-BTJKTKAUSA-N
XLogP3.81
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.48
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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;1-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperidine?
The IUPAC name of (Z)-but-2-enedioic acid;1-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperidine (CID 6445098) is (Z)-but-2-enedioic acid;1-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperidine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperidine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperidine is O=C(O)/C=C\C(=O)O.c1ccc2c(c1)SCCCC2N1CCCCC1.
What is the InChIKey of (Z)-but-2-enedioic acid;1-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperidine?
The InChIKey is UXLJUQKZLCQCRS-BTJKTKAUSA-N. The full InChI is InChI=1S/C15H21NS.C4H4O4/c1-4-10-16(11-5-1)14-8-6-12-17-15-9-3-2-7-13(14)15;5-3(6)1-2-4(7)8/h2-3,7,9,14H,1,4-6,8,10-12H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperidine?
(Z)-but-2-enedioic acid;1-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperidine has a molecular weight of 363.48 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-(2,3,4,5-tetrahydro-1-benzothiepin-5-yl)piperidine is sourced from PubChem (CID 6445098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).