4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

C26H29F3N4O2S — CID 123533044

IUPAC4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILESCc1nc2cc(-c3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)cc(OC(C)C3CNC(=O)C3)c2s1
InChIInChI=1S/C26H29F3N4O2S/c1-15(19-13-24(34)30-14-19)35-23-12-18(11-21-25(23)36-16(2)31-21)17-4-5-22(20(10-17)26(27,28)29)33-8-6-32(3)7-9-33/h4-5,10-12,15,19H,6-9,13-14H2,1-3H3,(H,30,34)
InChIKeyHGNYDIKVTGKPOE-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.95
Rot. Bonds5

About 4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one

4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (PubChem CID 123533044) has the molecular formula C26H29F3N4O2S and a molecular weight of 518.61 g/mol. Its IUPAC name is 4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
PubChem CID123533044
Molecular FormulaC26H29F3N4O2S
Molecular Weight518.61 g/mol
Exact Mass518.20
IUPAC Name4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one
SMILESCc1nc2cc(-c3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)cc(OC(C)C3CNC(=O)C3)c2s1
InChIInChI=1S/C26H29F3N4O2S/c1-15(19-13-24(34)30-14-19)35-23-12-18(11-21-25(23)36-16(2)31-21)17-4-5-22(20(10-17)26(27,28)29)33-8-6-32(3)7-9-33/h4-5,10-12,15,19H,6-9,13-14H2,1-3H3,(H,30,34)
InChIKeyHGNYDIKVTGKPOE-UHFFFAOYSA-N
XLogP4.95
TPSA57.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The IUPAC name of 4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one (CID 123533044) is 4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is Cc1nc2cc(-c3ccc(N4CCN(C)CC4)c(C(F)(F)F)c3)cc(OC(C)C3CNC(=O)C3)c2s1.
What is the InChIKey of 4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
The InChIKey is HGNYDIKVTGKPOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N4O2S/c1-15(19-13-24(34)30-14-19)35-23-12-18(11-21-25(23)36-16(2)31-21)17-4-5-22(20(10-17)26(27,28)29)33-8-6-32(3)7-9-33/h4-5,10-12,15,19H,6-9,13-14H2,1-3H3,(H,30,34).
What are the key properties of 4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one?
4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one has a molecular weight of 518.61 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[2-methyl-5-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-1,3-benzothiazol-7-yl]oxy]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 123533044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).