(Z)-but-2-enedioic acid;1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine

C21H26N2O4S — CID 6452910

IUPAC(Z)-but-2-enedioic acid;1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine
SMILESCN1CCC(N(Cc2cccs2)c2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H22N2S.C4H4O4/c1-18-11-9-16(10-12-18)19(14-17-8-5-13-20-17)15-6-3-2-4-7-15;5-3(6)1-2-4(7)8/h2-8,13,16H,9-12,14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOYCQNZCKQWGYBZ-BTJKTKAUSA-N
MW402.52 g/mol
LogP3.56
Rot. Bonds6

About (Z)-but-2-enedioic acid;1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine

(Z)-but-2-enedioic acid;1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine (PubChem CID 6452910) has the molecular formula C21H26N2O4S and a molecular weight of 402.52 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine
PubChem CID6452910
Molecular FormulaC21H26N2O4S
Molecular Weight402.52 g/mol
Exact Mass402.16
IUPAC Name(Z)-but-2-enedioic acid;1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine
SMILESCN1CCC(N(Cc2cccs2)c2ccccc2)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C17H22N2S.C4H4O4/c1-18-11-9-16(10-12-18)19(14-17-8-5-13-20-17)15-6-3-2-4-7-15;5-3(6)1-2-4(7)8/h2-8,13,16H,9-12,14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOYCQNZCKQWGYBZ-BTJKTKAUSA-N
XLogP3.56
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.52
LogP ≤ 53.56
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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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine?
The IUPAC name of (Z)-but-2-enedioic acid;1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine (CID 6452910) is (Z)-but-2-enedioic acid;1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine is CN1CCC(N(Cc2cccs2)c2ccccc2)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine?
The InChIKey is OYCQNZCKQWGYBZ-BTJKTKAUSA-N. The full InChI is InChI=1S/C17H22N2S.C4H4O4/c1-18-11-9-16(10-12-18)19(14-17-8-5-13-20-17)15-6-3-2-4-7-15;5-3(6)1-2-4(7)8/h2-8,13,16H,9-12,14H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine?
(Z)-but-2-enedioic acid;1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine has a molecular weight of 402.52 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-methyl-N-phenyl-N-(thiophen-2-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 6452910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).