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

C22H28ClFN4OS — CID 156735028

IUPACN-[(5-chloro-2-fluorophenyl)methyl]-2-[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)CC2)C1
InChIInChI=1S/C22H28ClFN4OS/c1-15-3-2-8-28(14-15)18-6-9-27(10-7-18)22-26-13-20(30-22)21(29)25-12-16-11-17(23)4-5-19(16)24/h4-5,11,13,15,18H,2-3,6-10,12,14H2,1H3,(H,25,29)/t15-/m1/s1
InChIKeyHIDWMBYGJAWHPJ-OAHLLOKOSA-N
MW451.01 g/mol
LogP4.57
Rot. Bonds5

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

N-[(5-chloro-2-fluorophenyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 156735028) has the molecular formula C22H28ClFN4OS and a molecular weight of 451.01 g/mol. Its IUPAC name is N-[(5-chloro-2-fluorophenyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-2-fluorophenyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID156735028
Molecular FormulaC22H28ClFN4OS
Molecular Weight451.01 g/mol
Exact Mass450.17
IUPAC NameN-[(5-chloro-2-fluorophenyl)methyl]-2-[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)CC2)C1
InChIInChI=1S/C22H28ClFN4OS/c1-15-3-2-8-28(14-15)18-6-9-27(10-7-18)22-26-13-20(30-22)21(29)25-12-16-11-17(23)4-5-19(16)24/h4-5,11,13,15,18H,2-3,6-10,12,14H2,1H3,(H,25,29)/t15-/m1/s1
InChIKeyHIDWMBYGJAWHPJ-OAHLLOKOSA-N
XLogP4.57
TPSA48.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.01
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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
N-(2-chloro-6-methylphenyl)-2-(cyclopropylamino)thiazole-5-carboxamide
CID 21911557
US20240000767, Example 113
CID 156735009
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 57
CID 156735011
US20240000767, Example 19
CID 156735013

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-fluorophenyl)methyl]-2-[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-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide (CID 156735028) is N-[(5-chloro-2-fluorophenyl)methyl]-2-[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-[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-[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)CC2)C1.
What is the InChIKey of N-[(5-chloro-2-fluorophenyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is HIDWMBYGJAWHPJ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28ClFN4OS/c1-15-3-2-8-28(14-15)18-6-9-27(10-7-18)22-26-13-20(30-22)21(29)25-12-16-11-17(23)4-5-19(16)24/h4-5,11,13,15,18H,2-3,6-10,12,14H2,1H3,(H,25,29)/t15-/m1/s1.
What are the key properties of N-[(5-chloro-2-fluorophenyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
N-[(5-chloro-2-fluorophenyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide has a molecular weight of 451.01 g/mol, XLogP of 4.57, 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-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 156735028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).