[(3S)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone

C21H23FN6OS — CID 92617395

IUPAC[(3S)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCC[C@H](c2nc(N(C)C)ncc2-c2ccc(F)cc2)C1
InChIInChI=1S/C21H23FN6OS/c1-13-19(30-26-25-13)20(29)28-10-4-5-15(12-28)18-17(11-23-21(24-18)27(2)3)14-6-8-16(22)9-7-14/h6-9,11,15H,4-5,10,12H2,1-3H3/t15-/m0/s1
InChIKeyYHPZAZICUZVBSR-HNNXBMFYSA-N
MW426.52 g/mol
LogP3.53
Rot. Bonds4

About [(3S)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone

[(3S)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone (PubChem CID 92617395) has the molecular formula C21H23FN6OS and a molecular weight of 426.52 g/mol. Its IUPAC name is [(3S)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
PubChem CID92617395
Molecular FormulaC21H23FN6OS
Molecular Weight426.52 g/mol
Exact Mass426.16
IUPAC Name[(3S)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone
SMILESCc1nnsc1C(=O)N1CCC[C@H](c2nc(N(C)C)ncc2-c2ccc(F)cc2)C1
InChIInChI=1S/C21H23FN6OS/c1-13-19(30-26-25-13)20(29)28-10-4-5-15(12-28)18-17(11-23-21(24-18)27(2)3)14-6-8-16(22)9-7-14/h6-9,11,15H,4-5,10,12H2,1-3H3/t15-/m0/s1
InChIKeyYHPZAZICUZVBSR-HNNXBMFYSA-N
XLogP3.53
TPSA75.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(3S)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone 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 [(3S)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The IUPAC name of [(3S)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone (CID 92617395) is [(3S)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone.
What is the SMILES notation for [(3S)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The canonical SMILES for [(3S)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone is Cc1nnsc1C(=O)N1CCC[C@H](c2nc(N(C)C)ncc2-c2ccc(F)cc2)C1.
What is the InChIKey of [(3S)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
The InChIKey is YHPZAZICUZVBSR-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23FN6OS/c1-13-19(30-26-25-13)20(29)28-10-4-5-15(12-28)18-17(11-23-21(24-18)27(2)3)14-6-8-16(22)9-7-14/h6-9,11,15H,4-5,10,12H2,1-3H3/t15-/m0/s1.
What are the key properties of [(3S)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone?
[(3S)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone has a molecular weight of 426.52 g/mol, XLogP of 3.53, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[2-(dimethylamino)-5-(4-fluorophenyl)pyrimidin-4-yl]piperidin-1-yl]-(4-methylthiadiazol-5-yl)methanone is sourced from PubChem (CID 92617395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).