1-[3-(4-cyanopiperazin-1-yl)phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea

C20H20N6OS — CID 153362558

IUPAC1-[3-(4-cyanopiperazin-1-yl)phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea
SMILESCc1ccc2nc(NC(=O)Nc3cccc(N4CCN(C#N)CC4)c3)sc2c1
InChIInChI=1S/C20H20N6OS/c1-14-5-6-17-18(11-14)28-20(23-17)24-19(27)22-15-3-2-4-16(12-15)26-9-7-25(13-21)8-10-26/h2-6,11-12H,7-10H2,1H3,(H2,22,23,24,27)
InChIKeyMTBLEJSZTAZYJA-UHFFFAOYSA-N
MW392.49 g/mol
LogP3.85
Rot. Bonds3

About 1-[3-(4-cyanopiperazin-1-yl)phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea

1-[3-(4-cyanopiperazin-1-yl)phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea (PubChem CID 153362558) has the molecular formula C20H20N6OS and a molecular weight of 392.49 g/mol. Its IUPAC name is 1-[3-(4-cyanopiperazin-1-yl)phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea.

Molecular Properties

Compound Name1-[3-(4-cyanopiperazin-1-yl)phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea
PubChem CID153362558
Molecular FormulaC20H20N6OS
Molecular Weight392.49 g/mol
Exact Mass392.14
IUPAC Name1-[3-(4-cyanopiperazin-1-yl)phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea
SMILESCc1ccc2nc(NC(=O)Nc3cccc(N4CCN(C#N)CC4)c3)sc2c1
InChIInChI=1S/C20H20N6OS/c1-14-5-6-17-18(11-14)28-20(23-17)24-19(27)22-15-3-2-4-16(12-15)26-9-7-25(13-21)8-10-26/h2-6,11-12H,7-10H2,1H3,(H2,22,23,24,27)
InChIKeyMTBLEJSZTAZYJA-UHFFFAOYSA-N
XLogP3.85
TPSA84.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

Analyze 1-[3-(4-cyanopiperazin-1-yl)phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)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-(3-aminophenyl)-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 29277539
1-cyano-N-(6-methyl-1,3-benzothiazol-2-yl)pyrrolidine-3-carboxamide
CID 118981004
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(3-nitrophenyl)urea
CID 24970910
1-(6-isocyano-1,3-benzothiazol-2-yl)-3-(3-morpholin-4-ylphenyl)urea
CID 156676809
methyl 2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazole-6-carboxylate
CID 121080649
[2-[(3-methylphenyl)carbamoylamino]-1,3-benzothiazol-6-yl] 2-methylpropanoate
CID 21413329
1-cyclohexyl-3-(6-methyl-1,3-benzothiazol-2-yl)urea
CID 898347
1-(6-methyl-1,3-benzothiazol-2-yl)-3-propan-2-ylurea
CID 47173430
1-(6-methyl-1,3-benzothiazol-2-yl)-3-(oxan-4-yl)urea
CID 110676110
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(3-methylphenyl)urea
CID 108888002
1-(3-aminophenyl)-3-(6-chloro-1,3-benzothiazol-2-yl)urea
CID 29051364
[(6-methyl-1,3-benzothiazol-2-yl)carbamoylamino]phosphonic acid
CID 23933114

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-cyanopiperazin-1-yl)phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea?
The IUPAC name of 1-[3-(4-cyanopiperazin-1-yl)phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea (CID 153362558) is 1-[3-(4-cyanopiperazin-1-yl)phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea.
What is the SMILES notation for 1-[3-(4-cyanopiperazin-1-yl)phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea?
The canonical SMILES for 1-[3-(4-cyanopiperazin-1-yl)phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea is Cc1ccc2nc(NC(=O)Nc3cccc(N4CCN(C#N)CC4)c3)sc2c1.
What is the InChIKey of 1-[3-(4-cyanopiperazin-1-yl)phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea?
The InChIKey is MTBLEJSZTAZYJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6OS/c1-14-5-6-17-18(11-14)28-20(23-17)24-19(27)22-15-3-2-4-16(12-15)26-9-7-25(13-21)8-10-26/h2-6,11-12H,7-10H2,1H3,(H2,22,23,24,27).
What are the key properties of 1-[3-(4-cyanopiperazin-1-yl)phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea?
1-[3-(4-cyanopiperazin-1-yl)phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea has a molecular weight of 392.49 g/mol, XLogP of 3.85, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-cyanopiperazin-1-yl)phenyl]-3-(6-methyl-1,3-benzothiazol-2-yl)urea is sourced from PubChem (CID 153362558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).