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

C22H28ClFN4OS — CID 170652329

IUPACN-[(3-chloro-5-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(F)cc(Cl)c4)s3)CC2)C1
InChIInChI=1S/C22H28ClFN4OS/c1-15-3-2-6-28(14-15)19-4-7-27(8-5-19)22-26-13-20(30-22)21(29)25-12-16-9-17(23)11-18(24)10-16/h9-11,13,15,19H,2-8,12,14H2,1H3,(H,25,29)/t15-/m1/s1
InChIKeyADEDFZVLSPVHAM-OAHLLOKOSA-N
MW451.01 g/mol
LogP4.57
Rot. Bonds5

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

N-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide (PubChem CID 170652329) has the molecular formula C22H28ClFN4OS and a molecular weight of 451.01 g/mol. Its IUPAC name is N-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide
PubChem CID170652329
Molecular FormulaC22H28ClFN4OS
Molecular Weight451.01 g/mol
Exact Mass450.17
IUPAC NameN-[(3-chloro-5-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(F)cc(Cl)c4)s3)CC2)C1
InChIInChI=1S/C22H28ClFN4OS/c1-15-3-2-6-28(14-15)19-4-7-27(8-5-19)22-26-13-20(30-22)21(29)25-12-16-9-17(23)11-18(24)10-16/h9-11,13,15,19H,2-8,12,14H2,1H3,(H,25,29)/t15-/m1/s1
InChIKeyADEDFZVLSPVHAM-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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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide (CID 170652329) is N-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-[(3-chloro-5-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(F)cc(Cl)c4)s3)CC2)C1.
What is the InChIKey of N-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
The InChIKey is ADEDFZVLSPVHAM-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28ClFN4OS/c1-15-3-2-6-28(14-15)19-4-7-27(8-5-19)22-26-13-20(30-22)21(29)25-12-16-9-17(23)11-18(24)10-16/h9-11,13,15,19H,2-8,12,14H2,1H3,(H,25,29)/t15-/m1/s1.
What are the key properties of N-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide?
N-[(3-chloro-5-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-[(3-chloro-5-fluorophenyl)methyl]-2-[4-[(3R)-3-methylpiperidin-1-yl]piperidin-1-yl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 170652329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).