N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-2-propan-2-yl-[1,3]thiazolo[5,4-d][1,3]thiazole-5-carboxamide

C20H23F2N5OS2 — CID 168958904

IUPACN-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-2-propan-2-yl-[1,3]thiazolo[5,4-d][1,3]thiazole-5-carboxamide
SMILESCC(C)c1nc2sc(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)nc2s1
InChIInChI=1S/C20H23F2N5OS2/c1-11(2)17-25-19-20(29-17)26-18(30-19)16(28)24-4-3-12-9-14(22)15(10-13(12)21)27-7-5-23-6-8-27/h9-11,23H,3-8H2,1-2H3,(H,24,28)
InChIKeyKOIDLPWOFKTEJZ-UHFFFAOYSA-N
MW451.57 g/mol
LogP3.54
Rot. Bonds6

About N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-2-propan-2-yl-[1,3]thiazolo[5,4-d][1,3]thiazole-5-carboxamide

N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-2-propan-2-yl-[1,3]thiazolo[5,4-d][1,3]thiazole-5-carboxamide (PubChem CID 168958904) has the molecular formula C20H23F2N5OS2 and a molecular weight of 451.57 g/mol. Its IUPAC name is N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-2-propan-2-yl-[1,3]thiazolo[5,4-d][1,3]thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-2-propan-2-yl-[1,3]thiazolo[5,4-d][1,3]thiazole-5-carboxamide
PubChem CID168958904
Molecular FormulaC20H23F2N5OS2
Molecular Weight451.57 g/mol
Exact Mass451.13
IUPAC NameN-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-2-propan-2-yl-[1,3]thiazolo[5,4-d][1,3]thiazole-5-carboxamide
SMILESCC(C)c1nc2sc(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)nc2s1
InChIInChI=1S/C20H23F2N5OS2/c1-11(2)17-25-19-20(29-17)26-18(30-19)16(28)24-4-3-12-9-14(22)15(10-13(12)21)27-7-5-23-6-8-27/h9-11,23H,3-8H2,1-2H3,(H,24,28)
InChIKeyKOIDLPWOFKTEJZ-UHFFFAOYSA-N
XLogP3.54
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.57
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-2-propan-2-yl-[1,3]thiazolo[5,4-d][1,3]thiazole-5-carboxamide?
The IUPAC name of N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-2-propan-2-yl-[1,3]thiazolo[5,4-d][1,3]thiazole-5-carboxamide (CID 168958904) is N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-2-propan-2-yl-[1,3]thiazolo[5,4-d][1,3]thiazole-5-carboxamide.
What is the SMILES notation for N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-2-propan-2-yl-[1,3]thiazolo[5,4-d][1,3]thiazole-5-carboxamide?
The canonical SMILES for N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-2-propan-2-yl-[1,3]thiazolo[5,4-d][1,3]thiazole-5-carboxamide is CC(C)c1nc2sc(C(=O)NCCc3cc(F)c(N4CCNCC4)cc3F)nc2s1.
What is the InChIKey of N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-2-propan-2-yl-[1,3]thiazolo[5,4-d][1,3]thiazole-5-carboxamide?
The InChIKey is KOIDLPWOFKTEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F2N5OS2/c1-11(2)17-25-19-20(29-17)26-18(30-19)16(28)24-4-3-12-9-14(22)15(10-13(12)21)27-7-5-23-6-8-27/h9-11,23H,3-8H2,1-2H3,(H,24,28).
What are the key properties of N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-2-propan-2-yl-[1,3]thiazolo[5,4-d][1,3]thiazole-5-carboxamide?
N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-2-propan-2-yl-[1,3]thiazolo[5,4-d][1,3]thiazole-5-carboxamide has a molecular weight of 451.57 g/mol, XLogP of 3.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,5-difluoro-4-piperazin-1-ylphenyl)ethyl]-2-propan-2-yl-[1,3]thiazolo[5,4-d][1,3]thiazole-5-carboxamide is sourced from PubChem (CID 168958904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).