2-(4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzothiazole;2,2,2-trifluoroacetic acid

C21H29F3N4O2S — CID 172687087

IUPAC2-(4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzothiazole;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCN(c2nc3cc(CN4CCCC4)ccc3s2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4S.C2HF3O2/c1-15(2)22-9-11-23(12-10-22)19-20-17-13-16(5-6-18(17)24-19)14-21-7-3-4-8-21;3-2(4,5)1(6)7/h5-6,13,15H,3-4,7-12,14H2,1-2H3;(H,6,7)
InChIKeyBEJMEGSNGONBKB-UHFFFAOYSA-N
MW458.55 g/mol
LogP4.06
Rot. Bonds4

About 2-(4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzothiazole;2,2,2-trifluoroacetic acid

2-(4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzothiazole;2,2,2-trifluoroacetic acid (PubChem CID 172687087) has the molecular formula C21H29F3N4O2S and a molecular weight of 458.55 g/mol. Its IUPAC name is 2-(4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzothiazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzothiazole;2,2,2-trifluoroacetic acid
PubChem CID172687087
Molecular FormulaC21H29F3N4O2S
Molecular Weight458.55 g/mol
Exact Mass458.20
IUPAC Name2-(4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzothiazole;2,2,2-trifluoroacetic acid
SMILESCC(C)N1CCN(c2nc3cc(CN4CCCC4)ccc3s2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N4S.C2HF3O2/c1-15(2)22-9-11-23(12-10-22)19-20-17-13-16(5-6-18(17)24-19)14-21-7-3-4-8-21;3-2(4,5)1(6)7/h5-6,13,15H,3-4,7-12,14H2,1-2H3;(H,6,7)
InChIKeyBEJMEGSNGONBKB-UHFFFAOYSA-N
XLogP4.06
TPSA59.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzothiazole;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzothiazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzothiazole;2,2,2-trifluoroacetic acid (CID 172687087) is 2-(4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzothiazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzothiazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzothiazole;2,2,2-trifluoroacetic acid is CC(C)N1CCN(c2nc3cc(CN4CCCC4)ccc3s2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzothiazole;2,2,2-trifluoroacetic acid?
The InChIKey is BEJMEGSNGONBKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4S.C2HF3O2/c1-15(2)22-9-11-23(12-10-22)19-20-17-13-16(5-6-18(17)24-19)14-21-7-3-4-8-21;3-2(4,5)1(6)7/h5-6,13,15H,3-4,7-12,14H2,1-2H3;(H,6,7).
What are the key properties of 2-(4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzothiazole;2,2,2-trifluoroacetic acid?
2-(4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzothiazole;2,2,2-trifluoroacetic acid has a molecular weight of 458.55 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-propan-2-ylpiperazin-1-yl)-5-(pyrrolidin-1-ylmethyl)-1,3-benzothiazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 172687087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).