N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide

C21H27F2N5OS — CID 166933455

IUPACN-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide
SMILESC[C@@H]1CCCN(C2CCN(c3nc(C(=O)NCc4ncc(F)cc4F)cs3)CC2)C1
InChIInChI=1S/C21H27F2N5OS/c1-14-3-2-6-28(12-14)16-4-7-27(8-5-16)21-26-19(13-30-21)20(29)25-11-18-17(23)9-15(22)10-24-18/h9-10,13-14,16H,2-8,11-12H2,1H3,(H,25,29)/t14-/m1/s1
InChIKeyFDEUCGVWKMJJFT-CQSZACIVSA-N
MW435.54 g/mol
LogP3.45
Rot. Bonds5

About N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide

N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 166933455) has the molecular formula C21H27F2N5OS and a molecular weight of 435.54 g/mol. Its IUPAC name is N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide
PubChem CID166933455
Molecular FormulaC21H27F2N5OS
Molecular Weight435.54 g/mol
Exact Mass435.19
IUPAC NameN-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide
SMILESC[C@@H]1CCCN(C2CCN(c3nc(C(=O)NCc4ncc(F)cc4F)cs3)CC2)C1
InChIInChI=1S/C21H27F2N5OS/c1-14-3-2-6-28(12-14)16-4-7-27(8-5-16)21-26-19(13-30-21)20(29)25-11-18-17(23)9-15(22)10-24-18/h9-10,13-14,16H,2-8,11-12H2,1H3,(H,25,29)/t14-/m1/s1
InChIKeyFDEUCGVWKMJJFT-CQSZACIVSA-N
XLogP3.45
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.54
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide (CID 166933455) is N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide is C[C@@H]1CCCN(C2CCN(c3nc(C(=O)NCc4ncc(F)cc4F)cs3)CC2)C1.
What is the InChIKey of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is FDEUCGVWKMJJFT-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27F2N5OS/c1-14-3-2-6-28(12-14)16-4-7-27(8-5-16)21-26-19(13-30-21)20(29)25-11-18-17(23)9-15(22)10-24-18/h9-10,13-14,16H,2-8,11-12H2,1H3,(H,25,29)/t14-/m1/s1.
What are the key properties of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide?
N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 435.54 g/mol, XLogP of 3.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 166933455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).