[2-(4-chloro-2-fluoroanilino)-5-methyl-1,3-thiazol-4-yl]-[(2R,3R)-2,3-dimethylpiperidin-1-yl]methanone

C18H21ClFN3OS — CID 71818576

IUPAC[2-(4-chloro-2-fluoroanilino)-5-methyl-1,3-thiazol-4-yl]-[(2R,3R)-2,3-dimethylpiperidin-1-yl]methanone
SMILESCc1sc(Nc2ccc(Cl)cc2F)nc1C(=O)N1CCC[C@@H](C)[C@H]1C
InChIInChI=1S/C18H21ClFN3OS/c1-10-5-4-8-23(11(10)2)17(24)16-12(3)25-18(22-16)21-15-7-6-13(19)9-14(15)20/h6-7,9-11H,4-5,8H2,1-3H3,(H,21,22)/t10-,11-/m1/s1
InChIKeyODUIXUGXPFKQLG-GHMZBOCLSA-N
MW381.90 g/mol
LogP5.25
Rot. Bonds3

About [2-(4-chloro-2-fluoroanilino)-5-methyl-1,3-thiazol-4-yl]-[(2R,3R)-2,3-dimethylpiperidin-1-yl]methanone

[2-(4-chloro-2-fluoroanilino)-5-methyl-1,3-thiazol-4-yl]-[(2R,3R)-2,3-dimethylpiperidin-1-yl]methanone (PubChem CID 71818576) has the molecular formula C18H21ClFN3OS and a molecular weight of 381.90 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-5-methyl-1,3-thiazol-4-yl]-[(2R,3R)-2,3-dimethylpiperidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-5-methyl-1,3-thiazol-4-yl]-[(2R,3R)-2,3-dimethylpiperidin-1-yl]methanone
PubChem CID71818576
Molecular FormulaC18H21ClFN3OS
Molecular Weight381.90 g/mol
Exact Mass381.11
IUPAC Name[2-(4-chloro-2-fluoroanilino)-5-methyl-1,3-thiazol-4-yl]-[(2R,3R)-2,3-dimethylpiperidin-1-yl]methanone
SMILESCc1sc(Nc2ccc(Cl)cc2F)nc1C(=O)N1CCC[C@@H](C)[C@H]1C
InChIInChI=1S/C18H21ClFN3OS/c1-10-5-4-8-23(11(10)2)17(24)16-12(3)25-18(22-16)21-15-7-6-13(19)9-14(15)20/h6-7,9-11H,4-5,8H2,1-3H3,(H,21,22)/t10-,11-/m1/s1
InChIKeyODUIXUGXPFKQLG-GHMZBOCLSA-N
XLogP5.25
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.90
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-fluoroanilino)-5-methyl-1,3-thiazol-4-yl]-[(2R,3R)-2,3-dimethylpiperidin-1-yl]methanone?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-5-methyl-1,3-thiazol-4-yl]-[(2R,3R)-2,3-dimethylpiperidin-1-yl]methanone (CID 71818576) is [2-(4-chloro-2-fluoroanilino)-5-methyl-1,3-thiazol-4-yl]-[(2R,3R)-2,3-dimethylpiperidin-1-yl]methanone.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-5-methyl-1,3-thiazol-4-yl]-[(2R,3R)-2,3-dimethylpiperidin-1-yl]methanone?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-5-methyl-1,3-thiazol-4-yl]-[(2R,3R)-2,3-dimethylpiperidin-1-yl]methanone is Cc1sc(Nc2ccc(Cl)cc2F)nc1C(=O)N1CCC[C@@H](C)[C@H]1C.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-5-methyl-1,3-thiazol-4-yl]-[(2R,3R)-2,3-dimethylpiperidin-1-yl]methanone?
The InChIKey is ODUIXUGXPFKQLG-GHMZBOCLSA-N. The full InChI is InChI=1S/C18H21ClFN3OS/c1-10-5-4-8-23(11(10)2)17(24)16-12(3)25-18(22-16)21-15-7-6-13(19)9-14(15)20/h6-7,9-11H,4-5,8H2,1-3H3,(H,21,22)/t10-,11-/m1/s1.
What are the key properties of [2-(4-chloro-2-fluoroanilino)-5-methyl-1,3-thiazol-4-yl]-[(2R,3R)-2,3-dimethylpiperidin-1-yl]methanone?
[2-(4-chloro-2-fluoroanilino)-5-methyl-1,3-thiazol-4-yl]-[(2R,3R)-2,3-dimethylpiperidin-1-yl]methanone has a molecular weight of 381.90 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-fluoroanilino)-5-methyl-1,3-thiazol-4-yl]-[(2R,3R)-2,3-dimethylpiperidin-1-yl]methanone is sourced from PubChem (CID 71818576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).