(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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Related Compounds

(E)-but-2-enedioic acid;1-propyl-5-(2-thiophen-2-ylethylamino)-5,6,7,8-tetrahydroquinolin-2-one
CID 118718308
Ethylamine, 2-(1-piperidino)-2-(2-thenyl)-, maleate
CID 6434759
Piperazine, 1-methyl-4-(2-(phenylthio)-1-(2-thienyl)ethyl)-, (Z)-2-butenedioate (1:2)
CID 6445715
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine
CID 11234429
but-2-enedioic acid;N-(2-methylpropyl)-N-[(3-methylthiophen-2-yl)methyl]piperidin-4-amine
CID 68574805
but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-2-ylmethyl)piperidin-4-amine
CID 68575002
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine
CID 68577433
but-2-enedioic acid;N-(2-methylpropyl)-N-(thiophen-3-ylmethyl)piperidin-4-amine
CID 68577434
but-2-enedioic acid;N-(2-methylpropyl)-N-[(4-methylthiophen-2-yl)methyl]piperidin-4-amine
CID 69629198
but-2-enedioic acid;N-[(2-methylthiophen-3-yl)methyl]-N-propylpiperidin-4-amine
CID 69629250
but-2-enedioic acid;N-butyl-N-[(2-methylthiophen-3-yl)methyl]piperidin-4-amine
CID 69629418
but-2-enedioic acid;N-(cyclopropylmethyl)-N-[(2-methylthiophen-3-yl)methyl]piperidin-4-amine
CID 69630131

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).