(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine

C18H28N2O4S — CID 68574999

IUPAC(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine
SMILESCC(C)CN(Cc1cccs1)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H24N2S.C4H4O4/c1-12(2)10-16(11-14-4-3-9-17-14)13-5-7-15-8-6-13;5-3(6)1-2-4(7)8/h3-4,9,12-13,15H,5-8,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHKYQKCDGJOZWEL-WLHGVMLRSA-N
MW368.50 g/mol
LogP2.67
Rot. Bonds7

About (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine

(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine (PubChem CID 68574999) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine
PubChem CID68574999
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Name(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine
SMILESCC(C)CN(Cc1cccs1)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C14H24N2S.C4H4O4/c1-12(2)10-16(11-14-4-3-9-17-14)13-5-7-15-8-6-13;5-3(6)1-2-4(7)8/h3-4,9,12-13,15H,5-8,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyHKYQKCDGJOZWEL-WLHGVMLRSA-N
XLogP2.67
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.67
H-Bond Donors ≤ 53
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 (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine?
The IUPAC name of (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine (CID 68574999) is (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine is CC(C)CN(Cc1cccs1)C1CCNCC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine?
The InChIKey is HKYQKCDGJOZWEL-WLHGVMLRSA-N. The full InChI is InChI=1S/C14H24N2S.C4H4O4/c1-12(2)10-16(11-14-4-3-9-17-14)13-5-7-15-8-6-13;5-3(6)1-2-4(7)8/h3-4,9,12-13,15H,5-8,10-11H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine?
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine has a molecular weight of 368.50 g/mol, XLogP of 2.67, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 68574999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).