N-(1-benzothiophen-3-ylmethyl)-N-(2-methylpropyl)piperidin-4-amine;(E)-but-2-enedioic acid

C22H30N2O4S — CID 68575060

IUPACN-(1-benzothiophen-3-ylmethyl)-N-(2-methylpropyl)piperidin-4-amine;(E)-but-2-enedioic acid
SMILESCC(C)CN(Cc1csc2ccccc12)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H26N2S.C4H4O4/c1-14(2)11-20(16-7-9-19-10-8-16)12-15-13-21-18-6-4-3-5-17(15)18;5-3(6)1-2-4(7)8/h3-6,13-14,16,19H,7-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWOJQBAFQQQSCPB-WLHGVMLRSA-N
MW418.56 g/mol
LogP3.82
Rot. Bonds7

About N-(1-benzothiophen-3-ylmethyl)-N-(2-methylpropyl)piperidin-4-amine;(E)-but-2-enedioic acid

N-(1-benzothiophen-3-ylmethyl)-N-(2-methylpropyl)piperidin-4-amine;(E)-but-2-enedioic acid (PubChem CID 68575060) has the molecular formula C22H30N2O4S and a molecular weight of 418.56 g/mol. Its IUPAC name is N-(1-benzothiophen-3-ylmethyl)-N-(2-methylpropyl)piperidin-4-amine;(E)-but-2-enedioic acid.

Molecular Properties

Compound NameN-(1-benzothiophen-3-ylmethyl)-N-(2-methylpropyl)piperidin-4-amine;(E)-but-2-enedioic acid
PubChem CID68575060
Molecular FormulaC22H30N2O4S
Molecular Weight418.56 g/mol
Exact Mass418.19
IUPAC NameN-(1-benzothiophen-3-ylmethyl)-N-(2-methylpropyl)piperidin-4-amine;(E)-but-2-enedioic acid
SMILESCC(C)CN(Cc1csc2ccccc12)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C18H26N2S.C4H4O4/c1-14(2)11-20(16-7-9-19-10-8-16)12-15-13-21-18-6-4-3-5-17(15)18;5-3(6)1-2-4(7)8/h3-6,13-14,16,19H,7-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWOJQBAFQQQSCPB-WLHGVMLRSA-N
XLogP3.82
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.56
LogP ≤ 53.82
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 N-(1-benzothiophen-3-ylmethyl)-N-(2-methylpropyl)piperidin-4-amine;(E)-but-2-enedioic acid?
The IUPAC name of N-(1-benzothiophen-3-ylmethyl)-N-(2-methylpropyl)piperidin-4-amine;(E)-but-2-enedioic acid (CID 68575060) is N-(1-benzothiophen-3-ylmethyl)-N-(2-methylpropyl)piperidin-4-amine;(E)-but-2-enedioic acid.
What is the SMILES notation for N-(1-benzothiophen-3-ylmethyl)-N-(2-methylpropyl)piperidin-4-amine;(E)-but-2-enedioic acid?
The canonical SMILES for N-(1-benzothiophen-3-ylmethyl)-N-(2-methylpropyl)piperidin-4-amine;(E)-but-2-enedioic acid is CC(C)CN(Cc1csc2ccccc12)C1CCNCC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of N-(1-benzothiophen-3-ylmethyl)-N-(2-methylpropyl)piperidin-4-amine;(E)-but-2-enedioic acid?
The InChIKey is WOJQBAFQQQSCPB-WLHGVMLRSA-N. The full InChI is InChI=1S/C18H26N2S.C4H4O4/c1-14(2)11-20(16-7-9-19-10-8-16)12-15-13-21-18-6-4-3-5-17(15)18;5-3(6)1-2-4(7)8/h3-6,13-14,16,19H,7-12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of N-(1-benzothiophen-3-ylmethyl)-N-(2-methylpropyl)piperidin-4-amine;(E)-but-2-enedioic acid?
N-(1-benzothiophen-3-ylmethyl)-N-(2-methylpropyl)piperidin-4-amine;(E)-but-2-enedioic acid has a molecular weight of 418.56 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzothiophen-3-ylmethyl)-N-(2-methylpropyl)piperidin-4-amine;(E)-but-2-enedioic acid is sourced from PubChem (CID 68575060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).