N-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-[3-(hydroxymethyl)piperazin-1-yl]benzamide

C25H25FN4O2S — CID 171407425

IUPACN-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-[3-(hydroxymethyl)piperazin-1-yl]benzamide
SMILESC#C[C@](C)(c1ccc(F)cc1)c1csc(NC(=O)c2ccc(N3CCNC(CO)C3)cc2)n1
InChIInChI=1S/C25H25FN4O2S/c1-3-25(2,18-6-8-19(26)9-7-18)22-16-33-24(28-22)29-23(32)17-4-10-21(11-5-17)30-13-12-27-20(14-30)15-31/h1,4-11,16,20,27,31H,12-15H2,2H3,(H,28,29,32)/t20?,25-/m1/s1
InChIKeyQKRPMQVZBSLIPL-GBAXHLBXSA-N
MW464.57 g/mol
LogP3.24
Rot. Bonds6

About N-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-[3-(hydroxymethyl)piperazin-1-yl]benzamide

N-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-[3-(hydroxymethyl)piperazin-1-yl]benzamide (PubChem CID 171407425) has the molecular formula C25H25FN4O2S and a molecular weight of 464.57 g/mol. Its IUPAC name is N-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-[3-(hydroxymethyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-[3-(hydroxymethyl)piperazin-1-yl]benzamide
PubChem CID171407425
Molecular FormulaC25H25FN4O2S
Molecular Weight464.57 g/mol
Exact Mass464.17
IUPAC NameN-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-[3-(hydroxymethyl)piperazin-1-yl]benzamide
SMILESC#C[C@](C)(c1ccc(F)cc1)c1csc(NC(=O)c2ccc(N3CCNC(CO)C3)cc2)n1
InChIInChI=1S/C25H25FN4O2S/c1-3-25(2,18-6-8-19(26)9-7-18)22-16-33-24(28-22)29-23(32)17-4-10-21(11-5-17)30-13-12-27-20(14-30)15-31/h1,4-11,16,20,27,31H,12-15H2,2H3,(H,28,29,32)/t20?,25-/m1/s1
InChIKeyQKRPMQVZBSLIPL-GBAXHLBXSA-N
XLogP3.24
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-[3-(hydroxymethyl)piperazin-1-yl]benzamide?
The IUPAC name of N-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-[3-(hydroxymethyl)piperazin-1-yl]benzamide (CID 171407425) is N-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-[3-(hydroxymethyl)piperazin-1-yl]benzamide.
What is the SMILES notation for N-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-[3-(hydroxymethyl)piperazin-1-yl]benzamide?
The canonical SMILES for N-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-[3-(hydroxymethyl)piperazin-1-yl]benzamide is C#C[C@](C)(c1ccc(F)cc1)c1csc(NC(=O)c2ccc(N3CCNC(CO)C3)cc2)n1.
What is the InChIKey of N-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-[3-(hydroxymethyl)piperazin-1-yl]benzamide?
The InChIKey is QKRPMQVZBSLIPL-GBAXHLBXSA-N. The full InChI is InChI=1S/C25H25FN4O2S/c1-3-25(2,18-6-8-19(26)9-7-18)22-16-33-24(28-22)29-23(32)17-4-10-21(11-5-17)30-13-12-27-20(14-30)15-31/h1,4-11,16,20,27,31H,12-15H2,2H3,(H,28,29,32)/t20?,25-/m1/s1.
What are the key properties of N-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-[3-(hydroxymethyl)piperazin-1-yl]benzamide?
N-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-[3-(hydroxymethyl)piperazin-1-yl]benzamide has a molecular weight of 464.57 g/mol, XLogP of 3.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-2-(4-fluorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-4-[3-(hydroxymethyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 171407425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).