3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea

C23H25FN4O2S2 — CID 11340432

IUPAC3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
SMILESCC(C)N(C(=O)NC1CCN(C(=O)c2ccc(F)cc2)CC1)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C23H25FN4O2S2/c1-14(2)28(18-7-8-19-20(13-18)32-23(31)26-19)22(30)25-17-9-11-27(12-10-17)21(29)15-3-5-16(24)6-4-15/h3-8,13-14,17H,9-12H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyVYRLSRBDLGAWPE-UHFFFAOYSA-N
MW472.61 g/mol
LogP5.33
Rot. Bonds4

About 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea

3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea (PubChem CID 11340432) has the molecular formula C23H25FN4O2S2 and a molecular weight of 472.61 g/mol. Its IUPAC name is 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea.

Molecular Properties

Compound Name3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
PubChem CID11340432
Molecular FormulaC23H25FN4O2S2
Molecular Weight472.61 g/mol
Exact Mass472.14
IUPAC Name3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea
SMILESCC(C)N(C(=O)NC1CCN(C(=O)c2ccc(F)cc2)CC1)c1ccc2[nH]c(=S)sc2c1
InChIInChI=1S/C23H25FN4O2S2/c1-14(2)28(18-7-8-19-20(13-18)32-23(31)26-19)22(30)25-17-9-11-27(12-10-17)21(29)15-3-5-16(24)6-4-15/h3-8,13-14,17H,9-12H2,1-2H3,(H,25,30)(H,26,31)
InChIKeyVYRLSRBDLGAWPE-UHFFFAOYSA-N
XLogP5.33
TPSA68.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.61
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-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

3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-N-(3-methyl-2-oxo-1,3-benzothiazol-6-yl)propanamide
CID 162676421
5-benzamido-N-(3-methylsulfanylphenyl)-2-azabicyclo[2.2.1]heptane-2-carboxamide
CID 156602157
N-(3-ethyl-2-oxo-2,3-dihydro-1,3-benzothiazol-6-yl)-4-methylbenzamide
CID 46249438
N-[1,3-Diethyl-2-oxo-6-(phenylsulfanyl)-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-3-fluorobenzamide
CID 50773109
N-[1,3-Dimethyl-2-oxo-6-(propan-2-ylsulfanyl)-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-4-fluorobenzamide
CID 50773270
N-[1,3-Dimethyl-2-oxo-6-(propan-2-ylsulfanyl)-2,3-dihydro-1H-1,3-benzodiazol-5-YL]-3-fluorobenzamide
CID 50773470
2-fluoro-N-(2-thioxo-2,3-dihydro-1,3-benzothiazol-6-yl)benzamide
CID 3474989
1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-3-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]urea
CID 11191645
4-[[propan-2-yl-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)carbamoyl]amino]-N-[4-(trifluoromethyl)phenyl]piperidine-1-carboxamide
CID 11318648
3-[[4-[[(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)-[[4-(trifluoromethyl)phenyl]carbamoyl]amino]methyl]benzoyl]amino]propanoic acid
CID 70008574
(2-Ethylsulfonylphenyl)-[4-(7-fluoro-2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 132157364
2-[4-(Dimethylamino)phenyl]-1-[4-(4-fluoro-2,3-dihydro-1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 155161681

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea?
The IUPAC name of 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea (CID 11340432) is 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea.
What is the SMILES notation for 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea?
The canonical SMILES for 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea is CC(C)N(C(=O)NC1CCN(C(=O)c2ccc(F)cc2)CC1)c1ccc2[nH]c(=S)sc2c1.
What is the InChIKey of 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea?
The InChIKey is VYRLSRBDLGAWPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25FN4O2S2/c1-14(2)28(18-7-8-19-20(13-18)32-23(31)26-19)22(30)25-17-9-11-27(12-10-17)21(29)15-3-5-16(24)6-4-15/h3-8,13-14,17H,9-12H2,1-2H3,(H,25,30)(H,26,31).
What are the key properties of 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea?
3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea has a molecular weight of 472.61 g/mol, XLogP of 5.33, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-fluorobenzoyl)piperidin-4-yl]-1-propan-2-yl-1-(2-sulfanylidene-3H-1,3-benzothiazol-6-yl)urea is sourced from PubChem (CID 11340432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).