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

C25H30BrN5OS — CID 171407623

IUPAC1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea
SMILESCC(NC(=O)Nc1nc(C(C)(C)c2ccc(Br)cc2)cs1)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C25H30BrN5OS/c1-17(18-4-10-21(11-5-18)31-14-12-27-13-15-31)28-23(32)30-24-29-22(16-33-24)25(2,3)19-6-8-20(26)9-7-19/h4-11,16-17,27H,12-15H2,1-3H3,(H2,28,29,30,32)
InChIKeyRVTGHWVTLXHFLL-UHFFFAOYSA-N
MW528.52 g/mol
LogP5.52
Rot. Bonds6

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

1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea (PubChem CID 171407623) has the molecular formula C25H30BrN5OS and a molecular weight of 528.52 g/mol. Its IUPAC name is 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea
PubChem CID171407623
Molecular FormulaC25H30BrN5OS
Molecular Weight528.52 g/mol
Exact Mass527.14
IUPAC Name1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea
SMILESCC(NC(=O)Nc1nc(C(C)(C)c2ccc(Br)cc2)cs1)c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C25H30BrN5OS/c1-17(18-4-10-21(11-5-18)31-14-12-27-13-15-31)28-23(32)30-24-29-22(16-33-24)25(2,3)19-6-8-20(26)9-7-19/h4-11,16-17,27H,12-15H2,1-3H3,(H2,28,29,30,32)
InChIKeyRVTGHWVTLXHFLL-UHFFFAOYSA-N
XLogP5.52
TPSA69.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.52
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[4-[(2S)-2-(4-methylphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea
CID 175619604
1-[4-[(2S)-2-(4-methoxyphenyl)but-3-yn-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea
CID 175619838
1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[(2-piperazin-1-ylpyrimidin-4-yl)methyl]urea
CID 171407847
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-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(3-piperazin-1-ylpropyl)urea
CID 171407801
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-[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
tert-butyl 4-[4-[1-[[4-[2-(4-methoxyphenyl)-1-oxopropan-2-yl]-1,3-thiazol-2-yl]carbamoylamino]ethyl]phenyl]piperazine-1-carboxylate
CID 169221895
1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-fluoroethyl)urea
CID 171407375
1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-(2-sulfamoylethyl)urea
CID 171407707
N-[(1S)-1-(4-bromophenyl)ethyl]-2-methyl-2-piperazin-1-ylpropanamide
CID 81352101

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea?
The IUPAC name of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea (CID 171407623) is 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea.
What is the SMILES notation for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea?
The canonical SMILES for 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea is CC(NC(=O)Nc1nc(C(C)(C)c2ccc(Br)cc2)cs1)c1ccc(N2CCNCC2)cc1.
What is the InChIKey of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea?
The InChIKey is RVTGHWVTLXHFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30BrN5OS/c1-17(18-4-10-21(11-5-18)31-14-12-27-13-15-31)28-23(32)30-24-29-22(16-33-24)25(2,3)19-6-8-20(26)9-7-19/h4-11,16-17,27H,12-15H2,1-3H3,(H2,28,29,30,32).
What are the key properties of 1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea?
1-[4-[2-(4-bromophenyl)propan-2-yl]-1,3-thiazol-2-yl]-3-[1-(4-piperazin-1-ylphenyl)ethyl]urea has a molecular weight of 528.52 g/mol, XLogP of 5.52, 6 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-[1-(4-piperazin-1-ylphenyl)ethyl]urea is sourced from PubChem (CID 171407623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).