N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-[2-(hydroxymethyl)piperazin-1-yl]benzamide

C25H23ClF2N4O2S — CID 171407435

IUPACN-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-[2-(hydroxymethyl)piperazin-1-yl]benzamide
SMILESC#CC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)c2c(F)cc(N3CCNCC3CO)cc2F)n1
InChIInChI=1S/C25H23ClF2N4O2S/c1-3-25(2,15-4-6-16(26)7-5-15)21-14-35-24(30-21)31-23(34)22-19(27)10-17(11-20(22)28)32-9-8-29-12-18(32)13-33/h1,4-7,10-11,14,18,29,33H,8-9,12-13H2,2H3,(H,30,31,34)
InChIKeyOSVYIUSJBSNYHH-UHFFFAOYSA-N
MW517.00 g/mol
LogP4.04
Rot. Bonds6

About N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-[2-(hydroxymethyl)piperazin-1-yl]benzamide

N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-[2-(hydroxymethyl)piperazin-1-yl]benzamide (PubChem CID 171407435) has the molecular formula C25H23ClF2N4O2S and a molecular weight of 517.00 g/mol. Its IUPAC name is N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-[2-(hydroxymethyl)piperazin-1-yl]benzamide.

Molecular Properties

Compound NameN-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-[2-(hydroxymethyl)piperazin-1-yl]benzamide
PubChem CID171407435
Molecular FormulaC25H23ClF2N4O2S
Molecular Weight517.00 g/mol
Exact Mass516.12
IUPAC NameN-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-[2-(hydroxymethyl)piperazin-1-yl]benzamide
SMILESC#CC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)c2c(F)cc(N3CCNCC3CO)cc2F)n1
InChIInChI=1S/C25H23ClF2N4O2S/c1-3-25(2,15-4-6-16(26)7-5-15)21-14-35-24(30-21)31-23(34)22-19(27)10-17(11-20(22)28)32-9-8-29-12-18(32)13-33/h1,4-7,10-11,14,18,29,33H,8-9,12-13H2,2H3,(H,30,31,34)
InChIKeyOSVYIUSJBSNYHH-UHFFFAOYSA-N
XLogP4.04
TPSA77.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.00
LogP ≤ 54.04
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-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-[2-(hydroxymethyl)piperazin-1-yl]benzamide?
The IUPAC name of N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-[2-(hydroxymethyl)piperazin-1-yl]benzamide (CID 171407435) is N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-[2-(hydroxymethyl)piperazin-1-yl]benzamide.
What is the SMILES notation for N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-[2-(hydroxymethyl)piperazin-1-yl]benzamide?
The canonical SMILES for N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-[2-(hydroxymethyl)piperazin-1-yl]benzamide is C#CC(C)(c1ccc(Cl)cc1)c1csc(NC(=O)c2c(F)cc(N3CCNCC3CO)cc2F)n1.
What is the InChIKey of N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-[2-(hydroxymethyl)piperazin-1-yl]benzamide?
The InChIKey is OSVYIUSJBSNYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF2N4O2S/c1-3-25(2,15-4-6-16(26)7-5-15)21-14-35-24(30-21)31-23(34)22-19(27)10-17(11-20(22)28)32-9-8-29-12-18(32)13-33/h1,4-7,10-11,14,18,29,33H,8-9,12-13H2,2H3,(H,30,31,34).
What are the key properties of N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-[2-(hydroxymethyl)piperazin-1-yl]benzamide?
N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-[2-(hydroxymethyl)piperazin-1-yl]benzamide has a molecular weight of 517.00 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(4-chlorophenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-2,6-difluoro-4-[2-(hydroxymethyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 171407435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).