[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone

C22H21ClF2N4OS — CID 71731763

IUPAC[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCC(F)(F)CC2CNc2ccc(Cl)cn2)c(-c2ccccc2)s1
InChIInChI=1S/C22H21ClF2N4OS/c1-14-28-19(20(31-14)15-5-3-2-4-6-15)21(30)29-10-9-22(24,25)11-17(29)13-27-18-8-7-16(23)12-26-18/h2-8,12,17H,9-11,13H2,1H3,(H,26,27)
InChIKeyQYBVYIWCVMRJLV-UHFFFAOYSA-N
MW462.95 g/mol
LogP5.52
Rot. Bonds5

About [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone

[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (PubChem CID 71731763) has the molecular formula C22H21ClF2N4OS and a molecular weight of 462.95 g/mol. Its IUPAC name is [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.

Molecular Properties

Compound Name[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
PubChem CID71731763
Molecular FormulaC22H21ClF2N4OS
Molecular Weight462.95 g/mol
Exact Mass462.11
IUPAC Name[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone
SMILESCc1nc(C(=O)N2CCC(F)(F)CC2CNc2ccc(Cl)cn2)c(-c2ccccc2)s1
InChIInChI=1S/C22H21ClF2N4OS/c1-14-28-19(20(31-14)15-5-3-2-4-6-15)21(30)29-10-9-22(24,25)11-17(29)13-27-18-8-7-16(23)12-26-18/h2-8,12,17H,9-11,13H2,1H3,(H,26,27)
InChIKeyQYBVYIWCVMRJLV-UHFFFAOYSA-N
XLogP5.52
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.95
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The IUPAC name of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone (CID 71731763) is [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone.
What is the SMILES notation for [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The canonical SMILES for [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is Cc1nc(C(=O)N2CCC(F)(F)CC2CNc2ccc(Cl)cn2)c(-c2ccccc2)s1.
What is the InChIKey of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
The InChIKey is QYBVYIWCVMRJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2N4OS/c1-14-28-19(20(31-14)15-5-3-2-4-6-15)21(30)29-10-9-22(24,25)11-17(29)13-27-18-8-7-16(23)12-26-18/h2-8,12,17H,9-11,13H2,1H3,(H,26,27).
What are the key properties of [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone?
[2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone has a molecular weight of 462.95 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(5-chloro-2-pyridinyl)amino]methyl]-4,4-difluoropiperidin-1-yl]-(2-methyl-5-phenyl-1,3-thiazol-4-yl)methanone is sourced from PubChem (CID 71731763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).