2,3-dihydroxybutanedioic acid;4-phenyl-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-thiazol-2-amine

C26H31N3O6S — CID 19982221

IUPAC2,3-dihydroxybutanedioic acid;4-phenyl-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-thiazol-2-amine
SMILESNc1nc(-c2ccccc2)c(CCN2CCC(c3ccccc3)CC2)s1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C22H25N3S.C4H6O6/c23-22-24-21(19-9-5-2-6-10-19)20(26-22)13-16-25-14-11-18(12-15-25)17-7-3-1-4-8-17;5-1(3(7)8)2(6)4(9)10/h1-10,18H,11-16H2,(H2,23,24);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyVFUHJZPLLZOJDB-UHFFFAOYSA-N
MW513.62 g/mol
LogP2.69
Rot. Bonds8

About 2,3-dihydroxybutanedioic acid;4-phenyl-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-thiazol-2-amine

2,3-dihydroxybutanedioic acid;4-phenyl-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-thiazol-2-amine (PubChem CID 19982221) has the molecular formula C26H31N3O6S and a molecular weight of 513.62 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;4-phenyl-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;4-phenyl-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-thiazol-2-amine
PubChem CID19982221
Molecular FormulaC26H31N3O6S
Molecular Weight513.62 g/mol
Exact Mass513.19
IUPAC Name2,3-dihydroxybutanedioic acid;4-phenyl-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-thiazol-2-amine
SMILESNc1nc(-c2ccccc2)c(CCN2CCC(c3ccccc3)CC2)s1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C22H25N3S.C4H6O6/c23-22-24-21(19-9-5-2-6-10-19)20(26-22)13-16-25-14-11-18(12-15-25)17-7-3-1-4-8-17;5-1(3(7)8)2(6)4(9)10/h1-10,18H,11-16H2,(H2,23,24);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyVFUHJZPLLZOJDB-UHFFFAOYSA-N
XLogP2.69
TPSA157.21 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 52.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;4-phenyl-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-thiazol-2-amine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;4-phenyl-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-thiazol-2-amine (CID 19982221) is 2,3-dihydroxybutanedioic acid;4-phenyl-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;4-phenyl-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-thiazol-2-amine?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;4-phenyl-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-thiazol-2-amine is Nc1nc(-c2ccccc2)c(CCN2CCC(c3ccccc3)CC2)s1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;4-phenyl-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-thiazol-2-amine?
The InChIKey is VFUHJZPLLZOJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3S.C4H6O6/c23-22-24-21(19-9-5-2-6-10-19)20(26-22)13-16-25-14-11-18(12-15-25)17-7-3-1-4-8-17;5-1(3(7)8)2(6)4(9)10/h1-10,18H,11-16H2,(H2,23,24);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;4-phenyl-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-thiazol-2-amine?
2,3-dihydroxybutanedioic acid;4-phenyl-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-thiazol-2-amine has a molecular weight of 513.62 g/mol, XLogP of 2.69, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;4-phenyl-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 19982221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).