4-chloro-5-[(3,3-dimethylpiperidin-4-yl)amino]-6-fluoro-1,3-benzothiazole-2-carbonitrile

C15H16ClFN4S — CID 172599434

IUPAC4-chloro-5-[(3,3-dimethylpiperidin-4-yl)amino]-6-fluoro-1,3-benzothiazole-2-carbonitrile
SMILESCC1(C)CNCCC1Nc1c(F)cc2sc(C#N)nc2c1Cl
InChIInChI=1S/C15H16ClFN4S/c1-15(2)7-19-4-3-10(15)20-13-8(17)5-9-14(12(13)16)21-11(6-18)22-9/h5,10,19-20H,3-4,7H2,1-2H3
InChIKeyFBKCWFHKLRPKLG-UHFFFAOYSA-N
MW338.84 g/mol
LogP3.76
Rot. Bonds2

About 4-chloro-5-[(3,3-dimethylpiperidin-4-yl)amino]-6-fluoro-1,3-benzothiazole-2-carbonitrile

4-chloro-5-[(3,3-dimethylpiperidin-4-yl)amino]-6-fluoro-1,3-benzothiazole-2-carbonitrile (PubChem CID 172599434) has the molecular formula C15H16ClFN4S and a molecular weight of 338.84 g/mol. Its IUPAC name is 4-chloro-5-[(3,3-dimethylpiperidin-4-yl)amino]-6-fluoro-1,3-benzothiazole-2-carbonitrile.

Molecular Properties

Compound Name4-chloro-5-[(3,3-dimethylpiperidin-4-yl)amino]-6-fluoro-1,3-benzothiazole-2-carbonitrile
PubChem CID172599434
Molecular FormulaC15H16ClFN4S
Molecular Weight338.84 g/mol
Exact Mass338.08
IUPAC Name4-chloro-5-[(3,3-dimethylpiperidin-4-yl)amino]-6-fluoro-1,3-benzothiazole-2-carbonitrile
SMILESCC1(C)CNCCC1Nc1c(F)cc2sc(C#N)nc2c1Cl
InChIInChI=1S/C15H16ClFN4S/c1-15(2)7-19-4-3-10(15)20-13-8(17)5-9-14(12(13)16)21-11(6-18)22-9/h5,10,19-20H,3-4,7H2,1-2H3
InChIKeyFBKCWFHKLRPKLG-UHFFFAOYSA-N
XLogP3.76
TPSA60.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-chloro-5-[(3,3-dimethylpiperidin-4-yl)amino]-6-fluoro-1,3-benzothiazole-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3,3-dimethylpiperidin-4-yl)amino]-6-fluoro-1,3-benzothiazole-2-carbonitrile?
The IUPAC name of 4-chloro-5-[(3,3-dimethylpiperidin-4-yl)amino]-6-fluoro-1,3-benzothiazole-2-carbonitrile (CID 172599434) is 4-chloro-5-[(3,3-dimethylpiperidin-4-yl)amino]-6-fluoro-1,3-benzothiazole-2-carbonitrile.
What is the SMILES notation for 4-chloro-5-[(3,3-dimethylpiperidin-4-yl)amino]-6-fluoro-1,3-benzothiazole-2-carbonitrile?
The canonical SMILES for 4-chloro-5-[(3,3-dimethylpiperidin-4-yl)amino]-6-fluoro-1,3-benzothiazole-2-carbonitrile is CC1(C)CNCCC1Nc1c(F)cc2sc(C#N)nc2c1Cl.
What is the InChIKey of 4-chloro-5-[(3,3-dimethylpiperidin-4-yl)amino]-6-fluoro-1,3-benzothiazole-2-carbonitrile?
The InChIKey is FBKCWFHKLRPKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4S/c1-15(2)7-19-4-3-10(15)20-13-8(17)5-9-14(12(13)16)21-11(6-18)22-9/h5,10,19-20H,3-4,7H2,1-2H3.
What are the key properties of 4-chloro-5-[(3,3-dimethylpiperidin-4-yl)amino]-6-fluoro-1,3-benzothiazole-2-carbonitrile?
4-chloro-5-[(3,3-dimethylpiperidin-4-yl)amino]-6-fluoro-1,3-benzothiazole-2-carbonitrile has a molecular weight of 338.84 g/mol, XLogP of 3.76, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3,3-dimethylpiperidin-4-yl)amino]-6-fluoro-1,3-benzothiazole-2-carbonitrile is sourced from PubChem (CID 172599434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).