N-[4-[1-(4-chlorophenyl)-1-cyclopropylethyl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide

C25H25ClF2N4OS — CID 171407869

IUPACN-[4-[1-(4-chlorophenyl)-1-cyclopropylethyl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
SMILESCC(c1ccc(Cl)cc1)(c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1)C1CC1
InChIInChI=1S/C25H25ClF2N4OS/c1-25(15-2-3-15,16-4-6-17(26)7-5-16)21-14-34-24(30-21)31-23(33)22-19(27)12-18(13-20(22)28)32-10-8-29-9-11-32/h4-7,12-15,29H,2-3,8-11H2,1H3,(H,30,31,33)
InChIKeyZTLBDTWHNUHJQE-UHFFFAOYSA-N
MW503.02 g/mol
LogP5.45
Rot. Bonds6

About N-[4-[1-(4-chlorophenyl)-1-cyclopropylethyl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide

N-[4-[1-(4-chlorophenyl)-1-cyclopropylethyl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide (PubChem CID 171407869) has the molecular formula C25H25ClF2N4OS and a molecular weight of 503.02 g/mol. Its IUPAC name is N-[4-[1-(4-chlorophenyl)-1-cyclopropylethyl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[1-(4-chlorophenyl)-1-cyclopropylethyl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
PubChem CID171407869
Molecular FormulaC25H25ClF2N4OS
Molecular Weight503.02 g/mol
Exact Mass502.14
IUPAC NameN-[4-[1-(4-chlorophenyl)-1-cyclopropylethyl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide
SMILESCC(c1ccc(Cl)cc1)(c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1)C1CC1
InChIInChI=1S/C25H25ClF2N4OS/c1-25(15-2-3-15,16-4-6-17(26)7-5-16)21-14-34-24(30-21)31-23(33)22-19(27)12-18(13-20(22)28)32-10-8-29-9-11-32/h4-7,12-15,29H,2-3,8-11H2,1H3,(H,30,31,33)
InChIKeyZTLBDTWHNUHJQE-UHFFFAOYSA-N
XLogP5.45
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.02
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-chlorophenyl)-1-cyclopropylethyl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
The IUPAC name of N-[4-[1-(4-chlorophenyl)-1-cyclopropylethyl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide (CID 171407869) is N-[4-[1-(4-chlorophenyl)-1-cyclopropylethyl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide.
What is the SMILES notation for N-[4-[1-(4-chlorophenyl)-1-cyclopropylethyl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
The canonical SMILES for N-[4-[1-(4-chlorophenyl)-1-cyclopropylethyl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide is CC(c1ccc(Cl)cc1)(c1csc(NC(=O)c2c(F)cc(N3CCNCC3)cc2F)n1)C1CC1.
What is the InChIKey of N-[4-[1-(4-chlorophenyl)-1-cyclopropylethyl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
The InChIKey is ZTLBDTWHNUHJQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClF2N4OS/c1-25(15-2-3-15,16-4-6-17(26)7-5-16)21-14-34-24(30-21)31-23(33)22-19(27)12-18(13-20(22)28)32-10-8-29-9-11-32/h4-7,12-15,29H,2-3,8-11H2,1H3,(H,30,31,33).
What are the key properties of N-[4-[1-(4-chlorophenyl)-1-cyclopropylethyl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide?
N-[4-[1-(4-chlorophenyl)-1-cyclopropylethyl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide has a molecular weight of 503.02 g/mol, XLogP of 5.45, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-chlorophenyl)-1-cyclopropylethyl]-1,3-thiazol-2-yl]-2,6-difluoro-4-piperazin-1-ylbenzamide is sourced from PubChem (CID 171407869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).