1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(3-piperazin-1-ylpropyl)urea

C20H28BrN5OS — CID 171407801

IUPAC1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(3-piperazin-1-ylpropyl)urea
SMILESCC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCCCN2CCNCC2)n1
InChIInChI=1S/C20H28BrN5OS/c1-20(2,15-4-6-16(21)7-5-15)17-14-28-19(24-17)25-18(27)23-8-3-11-26-12-9-22-10-13-26/h4-7,14,22H,3,8-13H2,1-2H3,(H2,23,24,25,27)
InChIKeyVCLPVOSQCSAOIZ-UHFFFAOYSA-N
MW466.45 g/mol
LogP3.65
Rot. Bonds7

About 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(3-piperazin-1-ylpropyl)urea

1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(3-piperazin-1-ylpropyl)urea (PubChem CID 171407801) has the molecular formula C20H28BrN5OS and a molecular weight of 466.45 g/mol. Its IUPAC name is 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(3-piperazin-1-ylpropyl)urea.

Molecular Properties

Compound Name1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(3-piperazin-1-ylpropyl)urea
PubChem CID171407801
Molecular FormulaC20H28BrN5OS
Molecular Weight466.45 g/mol
Exact Mass465.12
IUPAC Name1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(3-piperazin-1-ylpropyl)urea
SMILESCC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCCCN2CCNCC2)n1
InChIInChI=1S/C20H28BrN5OS/c1-20(2,15-4-6-16(21)7-5-15)17-14-28-19(24-17)25-18(27)23-8-3-11-26-12-9-22-10-13-26/h4-7,14,22H,3,8-13H2,1-2H3,(H2,23,24,25,27)
InChIKeyVCLPVOSQCSAOIZ-UHFFFAOYSA-N
XLogP3.65
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-(2-piperazin-1-ylethylamino)pyrimidin-5-yl]methyl]urea
CID 171407487
1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea
CID 171407847
1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-methyl-2-piperazin-1-ylpyrimidin-5-yl)methyl]urea
CID 171407607
1-[3-(3-hydroxypyrrolidin-1-yl)propyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea
CID 171407867
1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[[2-[4-(2-hydroxyethyl)piperazin-1-yl]pyrimidin-5-yl]methyl]urea
CID 171407863
N-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-2-piperazin-1-ylpyrimidine-5-carboxamide
CID 171407521
1-[4-[2-(4-chlorophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(4-piperazin-1-ylphenyl)methyl]urea
CID 171407570
1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea
CID 108869242
1-[(2,5-difluoro-4-piperazin-1-ylphenyl)methyl]-3-[4-[2-(4-methoxyphenyl)propan-2-yl]-1,3-thiazol-2-yl]urea;hydrochloride
CID 171407524
1-tert-butyl-3-(3-piperazin-1-ylpropyl)urea
CID 43443413
4-bromo-2-methoxy-N-(3-piperazin-1-ylpropyl)benzamide
CID 81464328
2-(2-tert-butyl-1,3-thiazol-4-yl)-N-(3-piperazin-1-ylpropyl)acetamide;dihydrochloride
CID 119394536

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(3-piperazin-1-ylpropyl)urea?
The IUPAC name of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(3-piperazin-1-ylpropyl)urea (CID 171407801) is 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(3-piperazin-1-ylpropyl)urea.
What is the SMILES notation for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(3-piperazin-1-ylpropyl)urea?
The canonical SMILES for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(3-piperazin-1-ylpropyl)urea is CC(C)(c1ccc(Br)cc1)c1csc(NC(=O)NCCCN2CCNCC2)n1.
What is the InChIKey of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(3-piperazin-1-ylpropyl)urea?
The InChIKey is VCLPVOSQCSAOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28BrN5OS/c1-20(2,15-4-6-16(21)7-5-15)17-14-28-19(24-17)25-18(27)23-8-3-11-26-12-9-22-10-13-26/h4-7,14,22H,3,8-13H2,1-2H3,(H2,23,24,25,27).
What are the key properties of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(3-piperazin-1-ylpropyl)urea?
1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(3-piperazin-1-ylpropyl)urea has a molecular weight of 466.45 g/mol, XLogP of 3.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(3-piperazin-1-ylpropyl)urea is sourced from PubChem (CID 171407801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).