1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea

C23H30F3N5OS — CID 112824562

IUPAC1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
SMILESO=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C23H30F3N5OS/c24-23(25,26)17-6-5-7-18(16-17)31-14-12-30(13-15-31)11-4-3-10-27-21(32)29-22-28-19-8-1-2-9-20(19)33-22/h5-7,16H,1-4,8-15H2,(H2,27,28,29,32)
InChIKeyNRIXFWRVJJHXSN-UHFFFAOYSA-N
MW481.59 g/mol
LogP4.76
Rot. Bonds7

About 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea

1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea (PubChem CID 112824562) has the molecular formula C23H30F3N5OS and a molecular weight of 481.59 g/mol. Its IUPAC name is 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
PubChem CID112824562
Molecular FormulaC23H30F3N5OS
Molecular Weight481.59 g/mol
Exact Mass481.21
IUPAC Name1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
SMILESO=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1nc2c(s1)CCCC2
InChIInChI=1S/C23H30F3N5OS/c24-23(25,26)17-6-5-7-18(16-17)31-14-12-30(13-15-31)11-4-3-10-27-21(32)29-22-28-19-8-1-2-9-20(19)33-22/h5-7,16H,1-4,8-15H2,(H2,27,28,29,32)
InChIKeyNRIXFWRVJJHXSN-UHFFFAOYSA-N
XLogP4.76
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea with MolForge

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

Launch Full Analysis

Related Compounds

1-(5-methyl-1,3-thiazol-2-yl)-3-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]urea
CID 112824707
1-tert-butyl-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112840319
N-(1,3-benzothiazol-2-yl)-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pentanamide
CID 122186392
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclopropanecarboxamide
CID 51114169
methyl N-[2-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]carbamate
CID 70526234
2-(1-methylpyrrol-2-yl)-N-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]pyrrolidine-1-carboxamide
CID 112837949
N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]-1H-pyrazole-5-carboxamide
CID 47055405
1-phenyl-N-[3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propyl]cyclohexane-1-carboxamide
CID 70554669
1-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea
CID 112834738
1-[3-[4-(3-chlorophenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 15989718
1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)urea
CID 112824556
4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butan-1-ol;hydrochloride
CID 71757707

Frequently Asked Questions

What is the IUPAC name of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea?
The IUPAC name of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea (CID 112824562) is 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea.
What is the SMILES notation for 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea?
The canonical SMILES for 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea is O=C(NCCCCN1CCN(c2cccc(C(F)(F)F)c2)CC1)Nc1nc2c(s1)CCCC2.
What is the InChIKey of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea?
The InChIKey is NRIXFWRVJJHXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5OS/c24-23(25,26)17-6-5-7-18(16-17)31-14-12-30(13-15-31)11-4-3-10-27-21(32)29-22-28-19-8-1-2-9-20(19)33-22/h5-7,16H,1-4,8-15H2,(H2,27,28,29,32).
What are the key properties of 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea?
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea has a molecular weight of 481.59 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-[4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]butyl]urea is sourced from PubChem (CID 112824562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).