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

C17H27N3O4S — CID 68574582

IUPAC(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(1,3-thiazol-4-ylmethyl)piperidin-4-amine
SMILESCC(C)CN(Cc1cscn1)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H23N3S.C4H4O4/c1-11(2)7-16(8-12-9-17-10-15-12)13-3-5-14-6-4-13;5-3(6)1-2-4(7)8/h9-11,13-14H,3-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOHCXNRJIOFEQPF-WLHGVMLRSA-N
MW369.49 g/mol
LogP2.06
Rot. Bonds7

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

(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(1,3-thiazol-4-ylmethyl)piperidin-4-amine (PubChem CID 68574582) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(1,3-thiazol-4-ylmethyl)piperidin-4-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(1,3-thiazol-4-ylmethyl)piperidin-4-amine
PubChem CID68574582
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Name(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(1,3-thiazol-4-ylmethyl)piperidin-4-amine
SMILESCC(C)CN(Cc1cscn1)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C13H23N3S.C4H4O4/c1-11(2)7-16(8-12-9-17-10-15-12)13-3-5-14-6-4-13;5-3(6)1-2-4(7)8/h9-11,13-14H,3-8H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOHCXNRJIOFEQPF-WLHGVMLRSA-N
XLogP2.06
TPSA102.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(1,3-thiazol-4-ylmethyl)piperidin-4-amine?
The IUPAC name of (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(1,3-thiazol-4-ylmethyl)piperidin-4-amine (CID 68574582) is (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(1,3-thiazol-4-ylmethyl)piperidin-4-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(1,3-thiazol-4-ylmethyl)piperidin-4-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(1,3-thiazol-4-ylmethyl)piperidin-4-amine is CC(C)CN(Cc1cscn1)C1CCNCC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(1,3-thiazol-4-ylmethyl)piperidin-4-amine?
The InChIKey is OHCXNRJIOFEQPF-WLHGVMLRSA-N. The full InChI is InChI=1S/C13H23N3S.C4H4O4/c1-11(2)7-16(8-12-9-17-10-15-12)13-3-5-14-6-4-13;5-3(6)1-2-4(7)8/h9-11,13-14H,3-8H2,1-2H3;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-(1,3-thiazol-4-ylmethyl)piperidin-4-amine?
(E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(1,3-thiazol-4-ylmethyl)piperidin-4-amine has a molecular weight of 369.49 g/mol, XLogP of 2.06, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-(2-methylpropyl)-N-(1,3-thiazol-4-ylmethyl)piperidin-4-amine is sourced from PubChem (CID 68574582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).