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

C22H27ClF2N4OS — CID 156735009

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-2-[3-fluoro-4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CCCN(C2CCN(c3ncc(C(=O)NCc4cc(Cl)ccc4F)s3)CC2F)C1
InChIInChI=1S/C22H27ClF2N4OS/c1-14-3-2-7-28(12-14)19-6-8-29(13-18(19)25)22-27-11-20(31-22)21(30)26-10-15-9-16(23)4-5-17(15)24/h4-5,9,11,14,18-19H,2-3,6-8,10,12-13H2,1H3,(H,26,30)/t14-,18?,19?/m1/s1
InChIKeyXIZWKZVVTMJKFY-FTXHTYHOSA-N
MW469.00 g/mol
LogP4.51
Rot. Bonds5

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

N-[(5-chloro-2-fluorophenyl)methyl]-2-[3-fluoro-4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 156735009) has the molecular formula C22H27ClF2N4OS and a molecular weight of 469.00 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-2-[3-fluoro-4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-2-[3-fluoro-4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID156735009
Molecular FormulaC22H27ClF2N4OS
Molecular Weight469.00 g/mol
Exact Mass468.16
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-2-[3-fluoro-4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
SMILESC[C@@H]1CCCN(C2CCN(c3ncc(C(=O)NCc4cc(Cl)ccc4F)s3)CC2F)C1
InChIInChI=1S/C22H27ClF2N4OS/c1-14-3-2-7-28(12-14)19-6-8-29(13-18(19)25)22-27-11-20(31-22)21(30)26-10-15-9-16(23)4-5-17(15)24/h4-5,9,11,14,18-19H,2-3,6-8,10,12-13H2,1H3,(H,26,30)/t14-,18?,19?/m1/s1
InChIKeyXIZWKZVVTMJKFY-FTXHTYHOSA-N
XLogP4.51
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.00
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[(5-chloro-2-fluorophenyl)methyl]-2-[3-fluoro-4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2-chloro-6-methylphenyl)-2-[[6-[(3S)-3-methylpiperazin-1-yl]-2-pyridinyl]amino]-1,3-thiazole-5-carboxamide
CID 21137599
N-(2-Chloro-6-methylphenyl)-2-(cyclohexylamino)-5-thiazolecarboxamide
CID 21911532
US20240000767, Example 117
CID 162434999
US20240000767, Example 139
CID 166933409
N-(2-chloro-6-methylphenyl)-2-(ethylamino)thiazole-5-carboxamide
CID 44447909
N-(2-chloro-6-methylphenyl)-2-(propylamino)thiazole-5-carboxamide
CID 44447910
N-(2-chloro-6-methylphenyl)-2-(isopropylamino)thiazole-5-carboxamide
CID 44447911
N-(2-chloro-6-methylphenyl)-2-(cyclobutylamino)thiazole-5-carboxamide
CID 44447914
US20240000767, Example 19
CID 156735013
US20240000767, Example 21
CID 156735028
US20240000767, Example 22
CID 156735036
US20240000767, Example 86
CID 156735047

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-2-[3-fluoro-4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-2-[3-fluoro-4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide (CID 156735009) is N-[(5-chloro-2-fluorophenyl)methyl]-2-[3-fluoro-4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(5-chloro-2-fluorophenyl)methyl]-2-[3-fluoro-4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(5-chloro-2-fluorophenyl)methyl]-2-[3-fluoro-4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide is C[C@@H]1CCCN(C2CCN(c3ncc(C(=O)NCc4cc(Cl)ccc4F)s3)CC2F)C1.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-2-[3-fluoro-4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is XIZWKZVVTMJKFY-FTXHTYHOSA-N. The full InChI is InChI=1S/C22H27ClF2N4OS/c1-14-3-2-7-28(12-14)19-6-8-29(13-18(19)25)22-27-11-20(31-22)21(30)26-10-15-9-16(23)4-5-17(15)24/h4-5,9,11,14,18-19H,2-3,6-8,10,12-13H2,1H3,(H,26,30)/t14-,18?,19?/m1/s1.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-2-[3-fluoro-4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
N-[(5-chloro-2-fluorophenyl)methyl]-2-[3-fluoro-4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 469.00 g/mol, XLogP of 4.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-fluorophenyl)methyl]-2-[3-fluoro-4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 156735009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).