2,3-dihydroxybutanedioic acid;5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-phenyl-1,3-thiazol-2-amine

C26H31FN4O6S — CID 19982247

IUPAC2,3-dihydroxybutanedioic acid;5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-phenyl-1,3-thiazol-2-amine
SMILESNc1nc(-c2ccccc2)c(CCCN2CCN(c3ccc(F)cc3)CC2)s1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C22H25FN4S.C4H6O6/c23-18-8-10-19(11-9-18)27-15-13-26(14-16-27)12-4-7-20-21(25-22(24)28-20)17-5-2-1-3-6-17;5-1(3(7)8)2(6)4(9)10/h1-3,5-6,8-11H,4,7,12-16H2,(H2,24,25);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyIFORFZKYWKXIQO-UHFFFAOYSA-N
MW546.62 g/mol
LogP2.16
Rot. Bonds9

About 2,3-dihydroxybutanedioic acid;5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-phenyl-1,3-thiazol-2-amine

2,3-dihydroxybutanedioic acid;5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-phenyl-1,3-thiazol-2-amine (PubChem CID 19982247) has the molecular formula C26H31FN4O6S and a molecular weight of 546.62 g/mol. Its IUPAC name is 2,3-dihydroxybutanedioic acid;5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-phenyl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name2,3-dihydroxybutanedioic acid;5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-phenyl-1,3-thiazol-2-amine
PubChem CID19982247
Molecular FormulaC26H31FN4O6S
Molecular Weight546.62 g/mol
Exact Mass546.19
IUPAC Name2,3-dihydroxybutanedioic acid;5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-phenyl-1,3-thiazol-2-amine
SMILESNc1nc(-c2ccccc2)c(CCCN2CCN(c3ccc(F)cc3)CC2)s1.O=C(O)C(O)C(O)C(=O)O
InChIInChI=1S/C22H25FN4S.C4H6O6/c23-18-8-10-19(11-9-18)27-15-13-26(14-16-27)12-4-7-20-21(25-22(24)28-20)17-5-2-1-3-6-17;5-1(3(7)8)2(6)4(9)10/h1-3,5-6,8-11H,4,7,12-16H2,(H2,24,25);1-2,5-6H,(H,7,8)(H,9,10)
InChIKeyIFORFZKYWKXIQO-UHFFFAOYSA-N
XLogP2.16
TPSA160.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.62
LogP ≤ 52.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-phenyl-1,3-thiazol-2-amine
CID 19982248
2,3-dihydroxybutanedioic acid;4-phenyl-5-[2-(4-phenylpiperidin-1-yl)ethyl]-1,3-thiazol-2-amine
CID 19982221
5-[2-[4-(2-nitrophenyl)piperazin-1-yl]ethyl]-4-phenyl-1,3-thiazol-2-amine
CID 19982208
4-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]benzoic acid
CID 22180536
5-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1,3,4-thiadiazol-2-amine
CID 82058182
5-pentyl-4-phenyl-1,3-thiazol-2-amine
CID 3356434
4-[4-(4-fluorophenyl)piperazin-1-yl]butanehydrazide
CID 30031547
2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]aniline
CID 13217691
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(4-phenyl-5-propyl-1,3-oxazol-2-yl)methyl]propan-1-amine
CID 56928320
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(4-phenylphenyl)acetamide
CID 42266624
1-(4-fluorophenyl)-4-[3-(1H-pyrazol-4-yl)propyl]piperazine;bis(2,2,2-trifluoroacetic acid)
CID 154887844
N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]benzamide
CID 42266693

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxybutanedioic acid;5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-phenyl-1,3-thiazol-2-amine?
The IUPAC name of 2,3-dihydroxybutanedioic acid;5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-phenyl-1,3-thiazol-2-amine (CID 19982247) is 2,3-dihydroxybutanedioic acid;5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-phenyl-1,3-thiazol-2-amine.
What is the SMILES notation for 2,3-dihydroxybutanedioic acid;5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-phenyl-1,3-thiazol-2-amine?
The canonical SMILES for 2,3-dihydroxybutanedioic acid;5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-phenyl-1,3-thiazol-2-amine is Nc1nc(-c2ccccc2)c(CCCN2CCN(c3ccc(F)cc3)CC2)s1.O=C(O)C(O)C(O)C(=O)O.
What is the InChIKey of 2,3-dihydroxybutanedioic acid;5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-phenyl-1,3-thiazol-2-amine?
The InChIKey is IFORFZKYWKXIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4S.C4H6O6/c23-18-8-10-19(11-9-18)27-15-13-26(14-16-27)12-4-7-20-21(25-22(24)28-20)17-5-2-1-3-6-17;5-1(3(7)8)2(6)4(9)10/h1-3,5-6,8-11H,4,7,12-16H2,(H2,24,25);1-2,5-6H,(H,7,8)(H,9,10).
What are the key properties of 2,3-dihydroxybutanedioic acid;5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-phenyl-1,3-thiazol-2-amine?
2,3-dihydroxybutanedioic acid;5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-phenyl-1,3-thiazol-2-amine has a molecular weight of 546.62 g/mol, XLogP of 2.16, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxybutanedioic acid;5-[3-[4-(4-fluorophenyl)piperazin-1-yl]propyl]-4-phenyl-1,3-thiazol-2-amine is sourced from PubChem (CID 19982247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).