[2-(4-chloro-2-fluoroanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone

C16H17ClFN3OS — CID 71818280

IUPAC[2-(4-chloro-2-fluoroanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2csc(Nc3ccc(Cl)cc3F)n2)CC1
InChIInChI=1S/C16H17ClFN3OS/c1-10-4-6-21(7-5-10)15(22)14-9-23-16(20-14)19-13-3-2-11(17)8-12(13)18/h2-3,8-10H,4-7H2,1H3,(H,19,20)
InChIKeyJQPJFOCBVPNBNK-UHFFFAOYSA-N
MW353.85 g/mol
LogP4.55
Rot. Bonds3

About [2-(4-chloro-2-fluoroanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone

[2-(4-chloro-2-fluoroanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 71818280) has the molecular formula C16H17ClFN3OS and a molecular weight of 353.85 g/mol. Its IUPAC name is [2-(4-chloro-2-fluoroanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[2-(4-chloro-2-fluoroanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
PubChem CID71818280
Molecular FormulaC16H17ClFN3OS
Molecular Weight353.85 g/mol
Exact Mass353.08
IUPAC Name[2-(4-chloro-2-fluoroanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2csc(Nc3ccc(Cl)cc3F)n2)CC1
InChIInChI=1S/C16H17ClFN3OS/c1-10-4-6-21(7-5-10)15(22)14-9-23-16(20-14)19-13-3-2-11(17)8-12(13)18/h2-3,8-10H,4-7H2,1H3,(H,19,20)
InChIKeyJQPJFOCBVPNBNK-UHFFFAOYSA-N
XLogP4.55
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.85
LogP ≤ 54.55
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)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [2-(4-chloro-2-fluoroanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone (CID 71818280) is [2-(4-chloro-2-fluoroanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [2-(4-chloro-2-fluoroanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [2-(4-chloro-2-fluoroanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2csc(Nc3ccc(Cl)cc3F)n2)CC1.
What is the InChIKey of [2-(4-chloro-2-fluoroanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is JQPJFOCBVPNBNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3OS/c1-10-4-6-21(7-5-10)15(22)14-9-23-16(20-14)19-13-3-2-11(17)8-12(13)18/h2-3,8-10H,4-7H2,1H3,(H,19,20).
What are the key properties of [2-(4-chloro-2-fluoroanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone?
[2-(4-chloro-2-fluoroanilino)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 353.85 g/mol, XLogP of 4.55, 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)-1,3-thiazol-4-yl]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 71818280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).