(E)-but-2-enedioic acid;[4-(3-methyl-3-phenylbutyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone

C28H36N4O5S — CID 6439322

IUPAC(E)-but-2-enedioic acid;[4-(3-methyl-3-phenylbutyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone
SMILESCC(C)(CCN1CCN(C(=O)C2CSC(c3cccnc3)N2)CC1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H32N4OS.C4H4O4/c1-24(2,20-8-4-3-5-9-20)10-12-27-13-15-28(16-14-27)23(29)21-18-30-22(26-21)19-7-6-11-25-17-19;5-3(6)1-2-4(7)8/h3-9,11,17,21-22,26H,10,12-16,18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLBPPBLYOJCIZRW-WLHGVMLRSA-N
MW540.69 g/mol
LogP3.01
Rot. Bonds8

About (E)-but-2-enedioic acid;[4-(3-methyl-3-phenylbutyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone

(E)-but-2-enedioic acid;[4-(3-methyl-3-phenylbutyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone (PubChem CID 6439322) has the molecular formula C28H36N4O5S and a molecular weight of 540.69 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;[4-(3-methyl-3-phenylbutyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;[4-(3-methyl-3-phenylbutyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone
PubChem CID6439322
Molecular FormulaC28H36N4O5S
Molecular Weight540.69 g/mol
Exact Mass540.24
IUPAC Name(E)-but-2-enedioic acid;[4-(3-methyl-3-phenylbutyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone
SMILESCC(C)(CCN1CCN(C(=O)C2CSC(c3cccnc3)N2)CC1)c1ccccc1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H32N4OS.C4H4O4/c1-24(2,20-8-4-3-5-9-20)10-12-27-13-15-28(16-14-27)23(29)21-18-30-22(26-21)19-7-6-11-25-17-19;5-3(6)1-2-4(7)8/h3-9,11,17,21-22,26H,10,12-16,18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyLBPPBLYOJCIZRW-WLHGVMLRSA-N
XLogP3.01
TPSA123.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.69
LogP ≤ 53.01
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;[4-(3-methyl-3-phenylbutyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone?
The IUPAC name of (E)-but-2-enedioic acid;[4-(3-methyl-3-phenylbutyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone (CID 6439322) is (E)-but-2-enedioic acid;[4-(3-methyl-3-phenylbutyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone.
What is the SMILES notation for (E)-but-2-enedioic acid;[4-(3-methyl-3-phenylbutyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone?
The canonical SMILES for (E)-but-2-enedioic acid;[4-(3-methyl-3-phenylbutyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone is CC(C)(CCN1CCN(C(=O)C2CSC(c3cccnc3)N2)CC1)c1ccccc1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;[4-(3-methyl-3-phenylbutyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone?
The InChIKey is LBPPBLYOJCIZRW-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H32N4OS.C4H4O4/c1-24(2,20-8-4-3-5-9-20)10-12-27-13-15-28(16-14-27)23(29)21-18-30-22(26-21)19-7-6-11-25-17-19;5-3(6)1-2-4(7)8/h3-9,11,17,21-22,26H,10,12-16,18H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;[4-(3-methyl-3-phenylbutyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone?
(E)-but-2-enedioic acid;[4-(3-methyl-3-phenylbutyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone has a molecular weight of 540.69 g/mol, XLogP of 3.01, 8 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;[4-(3-methyl-3-phenylbutyl)piperazin-1-yl]-(2-pyridin-3-yl-1,3-thiazolidin-4-yl)methanone is sourced from PubChem (CID 6439322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).