N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide

C22H24ClN3OS — CID 8635922

IUPACN-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCC(=O)N(c1nc(CN[C@H](C)c2ccc(Cl)cc2)cs1)c1cccc(C)c1C
InChIInChI=1S/C22H24ClN3OS/c1-14-6-5-7-21(15(14)2)26(17(4)27)22-25-20(13-28-22)12-24-16(3)18-8-10-19(23)11-9-18/h5-11,13,16,24H,12H2,1-4H3/t16-/m1/s1
InChIKeyMLZNCTDEXJSEIJ-MRXNPFEDSA-N
MW413.97 g/mol
LogP5.95
Rot. Bonds6

About N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide

N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide (PubChem CID 8635922) has the molecular formula C22H24ClN3OS and a molecular weight of 413.97 g/mol. Its IUPAC name is N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide.

Molecular Properties

Compound NameN-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide
PubChem CID8635922
Molecular FormulaC22H24ClN3OS
Molecular Weight413.97 g/mol
Exact Mass413.13
IUPAC NameN-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide
SMILESCC(=O)N(c1nc(CN[C@H](C)c2ccc(Cl)cc2)cs1)c1cccc(C)c1C
InChIInChI=1S/C22H24ClN3OS/c1-14-6-5-7-21(15(14)2)26(17(4)27)22-25-20(13-28-22)12-24-16(3)18-8-10-19(23)11-9-18/h5-11,13,16,24H,12H2,1-4H3/t16-/m1/s1
InChIKeyMLZNCTDEXJSEIJ-MRXNPFEDSA-N
XLogP5.95
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.97
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide?
The IUPAC name of N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide (CID 8635922) is N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide.
What is the SMILES notation for N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide?
The canonical SMILES for N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide is CC(=O)N(c1nc(CN[C@H](C)c2ccc(Cl)cc2)cs1)c1cccc(C)c1C.
What is the InChIKey of N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide?
The InChIKey is MLZNCTDEXJSEIJ-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H24ClN3OS/c1-14-6-5-7-21(15(14)2)26(17(4)27)22-25-20(13-28-22)12-24-16(3)18-8-10-19(23)11-9-18/h5-11,13,16,24H,12H2,1-4H3/t16-/m1/s1.
What are the key properties of N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide?
N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide has a molecular weight of 413.97 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-1,3-thiazol-2-yl]-N-(2,3-dimethylphenyl)acetamide is sourced from PubChem (CID 8635922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).