N-[5-[1-(2,4-difluorophenyl)ethyl]-4-piperazin-1-yl-1,3-benzothiazol-2-yl]acetamide

C21H22F2N4OS — CID 87622644

IUPACN-[5-[1-(2,4-difluorophenyl)ethyl]-4-piperazin-1-yl-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(N3CCNCC3)c(C(C)c3ccc(F)cc3F)ccc2s1
InChIInChI=1S/C21H22F2N4OS/c1-12(15-4-3-14(22)11-17(15)23)16-5-6-18-19(26-21(29-18)25-13(2)28)20(16)27-9-7-24-8-10-27/h3-6,11-12,24H,7-10H2,1-2H3,(H,25,26,28)
InChIKeyAVZMOWJHRVPDGS-UHFFFAOYSA-N
MW416.50 g/mol
LogP4.09
Rot. Bonds4

About N-[5-[1-(2,4-difluorophenyl)ethyl]-4-piperazin-1-yl-1,3-benzothiazol-2-yl]acetamide

N-[5-[1-(2,4-difluorophenyl)ethyl]-4-piperazin-1-yl-1,3-benzothiazol-2-yl]acetamide (PubChem CID 87622644) has the molecular formula C21H22F2N4OS and a molecular weight of 416.50 g/mol. Its IUPAC name is N-[5-[1-(2,4-difluorophenyl)ethyl]-4-piperazin-1-yl-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound NameN-[5-[1-(2,4-difluorophenyl)ethyl]-4-piperazin-1-yl-1,3-benzothiazol-2-yl]acetamide
PubChem CID87622644
Molecular FormulaC21H22F2N4OS
Molecular Weight416.50 g/mol
Exact Mass416.15
IUPAC NameN-[5-[1-(2,4-difluorophenyl)ethyl]-4-piperazin-1-yl-1,3-benzothiazol-2-yl]acetamide
SMILESCC(=O)Nc1nc2c(N3CCNCC3)c(C(C)c3ccc(F)cc3F)ccc2s1
InChIInChI=1S/C21H22F2N4OS/c1-12(15-4-3-14(22)11-17(15)23)16-5-6-18-19(26-21(29-18)25-13(2)28)20(16)27-9-7-24-8-10-27/h3-6,11-12,24H,7-10H2,1-2H3,(H,25,26,28)
InChIKeyAVZMOWJHRVPDGS-UHFFFAOYSA-N
XLogP4.09
TPSA57.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.50
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-(2,4-difluorophenyl)ethyl]-4-piperazin-1-yl-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of N-[5-[1-(2,4-difluorophenyl)ethyl]-4-piperazin-1-yl-1,3-benzothiazol-2-yl]acetamide (CID 87622644) is N-[5-[1-(2,4-difluorophenyl)ethyl]-4-piperazin-1-yl-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for N-[5-[1-(2,4-difluorophenyl)ethyl]-4-piperazin-1-yl-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for N-[5-[1-(2,4-difluorophenyl)ethyl]-4-piperazin-1-yl-1,3-benzothiazol-2-yl]acetamide is CC(=O)Nc1nc2c(N3CCNCC3)c(C(C)c3ccc(F)cc3F)ccc2s1.
What is the InChIKey of N-[5-[1-(2,4-difluorophenyl)ethyl]-4-piperazin-1-yl-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is AVZMOWJHRVPDGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N4OS/c1-12(15-4-3-14(22)11-17(15)23)16-5-6-18-19(26-21(29-18)25-13(2)28)20(16)27-9-7-24-8-10-27/h3-6,11-12,24H,7-10H2,1-2H3,(H,25,26,28).
What are the key properties of N-[5-[1-(2,4-difluorophenyl)ethyl]-4-piperazin-1-yl-1,3-benzothiazol-2-yl]acetamide?
N-[5-[1-(2,4-difluorophenyl)ethyl]-4-piperazin-1-yl-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 416.50 g/mol, XLogP of 4.09, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-(2,4-difluorophenyl)ethyl]-4-piperazin-1-yl-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 87622644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).