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

C21H26F3N5OS — CID 156735155

IUPACN-[(3,5-difluoro-2-pyridinyl)methyl]-2-[3-fluoro-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)CC2F)C1
InChIInChI=1S/C21H26F3N5OS/c1-13-3-2-5-28(10-13)19-4-6-29(11-16(19)24)21-27-18(12-31-21)20(30)26-9-17-15(23)7-14(22)8-25-17/h7-8,12-13,16,19H,2-6,9-11H2,1H3,(H,26,30)/t13-,16?,19?/m1/s1
InChIKeyXAKCPRDPHQCQFB-DAIYRKSASA-N
MW453.53 g/mol
LogP3.39
Rot. Bonds5

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

N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[3-fluoro-4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide (PubChem CID 156735155) has the molecular formula C21H26F3N5OS and a molecular weight of 453.53 g/mol. Its IUPAC name is N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[3-fluoro-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-[3-fluoro-4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide
PubChem CID156735155
Molecular FormulaC21H26F3N5OS
Molecular Weight453.53 g/mol
Exact Mass453.18
IUPAC NameN-[(3,5-difluoro-2-pyridinyl)methyl]-2-[3-fluoro-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)CC2F)C1
InChIInChI=1S/C21H26F3N5OS/c1-13-3-2-5-28(10-13)19-4-6-29(11-16(19)24)21-27-18(12-31-21)20(30)26-9-17-15(23)7-14(22)8-25-17/h7-8,12-13,16,19H,2-6,9-11H2,1H3,(H,26,30)/t13-,16?,19?/m1/s1
InChIKeyXAKCPRDPHQCQFB-DAIYRKSASA-N
XLogP3.39
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 53.39
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-[3-fluoro-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-[3-fluoro-4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide (CID 156735155) is N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[3-fluoro-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-[3-fluoro-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-[3-fluoro-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)CC2F)C1.
What is the InChIKey of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[3-fluoro-4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is XAKCPRDPHQCQFB-DAIYRKSASA-N. The full InChI is InChI=1S/C21H26F3N5OS/c1-13-3-2-5-28(10-13)19-4-6-29(11-16(19)24)21-27-18(12-31-21)20(30)26-9-17-15(23)7-14(22)8-25-17/h7-8,12-13,16,19H,2-6,9-11H2,1H3,(H,26,30)/t13-,16?,19?/m1/s1.
What are the key properties of N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[3-fluoro-4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide?
N-[(3,5-difluoro-2-pyridinyl)methyl]-2-[3-fluoro-4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 453.53 g/mol, XLogP of 3.39, 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-[3-fluoro-4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 156735155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).