1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea

C22H25Cl2N5OS — CID 142413686

IUPAC1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea
SMILESO=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)Nc1nc2ccccc2s1
InChIInChI=1S/C22H25Cl2N5OS/c23-16-7-8-19(17(24)15-16)29-13-11-28(12-14-29)10-4-3-9-25-21(30)27-22-26-18-5-1-2-6-20(18)31-22/h1-2,5-8,15H,3-4,9-14H2,(H2,25,26,27,30)
InChIKeyXKTMAMAOZMDLHG-UHFFFAOYSA-N
MW478.45 g/mol
LogP5.33
Rot. Bonds7

About 1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea

1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea (PubChem CID 142413686) has the molecular formula C22H25Cl2N5OS and a molecular weight of 478.45 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea
PubChem CID142413686
Molecular FormulaC22H25Cl2N5OS
Molecular Weight478.45 g/mol
Exact Mass477.12
IUPAC Name1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea
SMILESO=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)Nc1nc2ccccc2s1
InChIInChI=1S/C22H25Cl2N5OS/c23-16-7-8-19(17(24)15-16)29-13-11-28(12-14-29)10-4-3-9-25-21(30)27-22-26-18-5-1-2-6-20(18)31-22/h1-2,5-8,15H,3-4,9-14H2,(H2,25,26,27,30)
InChIKeyXKTMAMAOZMDLHG-UHFFFAOYSA-N
XLogP5.33
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.45
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea with MolForge

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Related Compounds

1-(1,3-benzothiazol-2-yl)-3-[2-(4-ethylpiperazin-1-yl)ethyl]urea
CID 38231768
1-(1,3-benzothiazol-2-yl)-3-[2-(3-chlorophenyl)ethyl]urea
CID 41435752
N-(1,3-benzothiazol-2-yl)-5-[4-(2-fluorophenyl)piperazin-1-yl]pentanamide;hydrochloride
CID 122186391
1-(1,3-benzothiazol-2-yl)-3-octylurea
CID 5018517
1-(2,4-dichlorophenyl)-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]urea
CID 55697068
1-[5-[(4-chloro-2-fluorophenyl)methylamino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-[4-(4-methylpiperazin-1-yl)butyl]urea
CID 87893260
1-(1,3-benzothiazol-2-yl)-3-(3-chlorophenyl)urea
CID 834850
1-(1,3-benzothiazol-2-yl)-3-[(2-chlorophenyl)methyl]urea
CID 41328118
3-[(6-chloro-1,3-benzothiazol-2-yl)carbamoylamino]propanoic acid
CID 61183125
1-[3-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]propyl]-3-[2-(trifluoromethyl)phenyl]urea
CID 22430304
1-(1,3-benzothiazol-2-yl)-3-(3-triethoxysilylpropyl)urea
CID 59228635
1-(1,3-benzothiazol-2-yl)-3-[2-(2,6-dimethylpiperidin-1-yl)ethyl]urea
CID 91511220

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea (CID 142413686) is 1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea is O=C(NCCCCN1CCN(c2ccc(Cl)cc2Cl)CC1)Nc1nc2ccccc2s1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea?
The InChIKey is XKTMAMAOZMDLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N5OS/c23-16-7-8-19(17(24)15-16)29-13-11-28(12-14-29)10-4-3-9-25-21(30)27-22-26-18-5-1-2-6-20(18)31-22/h1-2,5-8,15H,3-4,9-14H2,(H2,25,26,27,30).
What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea?
1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea has a molecular weight of 478.45 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-3-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butyl]urea is sourced from PubChem (CID 142413686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).