(E)-but-2-enedioic acid;N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine

C19H27ClN4O4S — CID 68574574

IUPAC(E)-but-2-enedioic acid;N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine
SMILESCC(C)CN(Cc1c(Cl)nc2sccn12)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H23ClN4S.C4H4O4/c1-11(2)9-19(12-3-5-17-6-4-12)10-13-14(16)18-15-20(13)7-8-21-15;5-3(6)1-2-4(7)8/h7-8,11-12,17H,3-6,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWREPINFDXHUHOW-WLHGVMLRSA-N
MW442.97 g/mol
LogP2.97
Rot. Bonds7

About (E)-but-2-enedioic acid;N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine

(E)-but-2-enedioic acid;N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine (PubChem CID 68574574) has the molecular formula C19H27ClN4O4S and a molecular weight of 442.97 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine
PubChem CID68574574
Molecular FormulaC19H27ClN4O4S
Molecular Weight442.97 g/mol
Exact Mass442.14
IUPAC Name(E)-but-2-enedioic acid;N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine
SMILESCC(C)CN(Cc1c(Cl)nc2sccn12)C1CCNCC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C15H23ClN4S.C4H4O4/c1-11(2)9-19(12-3-5-17-6-4-12)10-13-14(16)18-15-20(13)7-8-21-15;5-3(6)1-2-4(7)8/h7-8,11-12,17H,3-6,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyWREPINFDXHUHOW-WLHGVMLRSA-N
XLogP2.97
TPSA107.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.97
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine?
The IUPAC name of (E)-but-2-enedioic acid;N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine (CID 68574574) is (E)-but-2-enedioic acid;N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine.
What is the SMILES notation for (E)-but-2-enedioic acid;N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine?
The canonical SMILES for (E)-but-2-enedioic acid;N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine is CC(C)CN(Cc1c(Cl)nc2sccn12)C1CCNCC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine?
The InChIKey is WREPINFDXHUHOW-WLHGVMLRSA-N. The full InChI is InChI=1S/C15H23ClN4S.C4H4O4/c1-11(2)9-19(12-3-5-17-6-4-12)10-13-14(16)18-15-20(13)7-8-21-15;5-3(6)1-2-4(7)8/h7-8,11-12,17H,3-6,9-10H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine?
(E)-but-2-enedioic acid;N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine has a molecular weight of 442.97 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-N-(2-methylpropyl)piperidin-4-amine is sourced from PubChem (CID 68574574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).