N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide

C22H19ClN2O2S — CID 39976211

IUPACN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
SMILESC[C@@H](c1cc2ccccc2o1)N(C)C(=O)Cc1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C22H19ClN2O2S/c1-14(20-11-15-7-3-6-10-19(15)27-20)25(2)21(26)12-16-13-28-22(24-16)17-8-4-5-9-18(17)23/h3-11,13-14H,12H2,1-2H3/t14-/m0/s1
InChIKeyOSHPKGOWHYKVHD-AWEZNQCLSA-N
MW410.93 g/mol
LogP5.97
Rot. Bonds5

About N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide

N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide (PubChem CID 39976211) has the molecular formula C22H19ClN2O2S and a molecular weight of 410.93 g/mol. Its IUPAC name is N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
PubChem CID39976211
Molecular FormulaC22H19ClN2O2S
Molecular Weight410.93 g/mol
Exact Mass410.09
IUPAC NameN-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide
SMILESC[C@@H](c1cc2ccccc2o1)N(C)C(=O)Cc1csc(-c2ccccc2Cl)n1
InChIInChI=1S/C22H19ClN2O2S/c1-14(20-11-15-7-3-6-10-19(15)27-20)25(2)21(26)12-16-13-28-22(24-16)17-8-4-5-9-18(17)23/h3-11,13-14H,12H2,1-2H3/t14-/m0/s1
InChIKeyOSHPKGOWHYKVHD-AWEZNQCLSA-N
XLogP5.97
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.93
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide?
The IUPAC name of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide (CID 39976211) is N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide?
The canonical SMILES for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide is C[C@@H](c1cc2ccccc2o1)N(C)C(=O)Cc1csc(-c2ccccc2Cl)n1.
What is the InChIKey of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide?
The InChIKey is OSHPKGOWHYKVHD-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H19ClN2O2S/c1-14(20-11-15-7-3-6-10-19(15)27-20)25(2)21(26)12-16-13-28-22(24-16)17-8-4-5-9-18(17)23/h3-11,13-14H,12H2,1-2H3/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide?
N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide has a molecular weight of 410.93 g/mol, XLogP of 5.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-2-[2-(2-chlorophenyl)-1,3-thiazol-4-yl]-N-methylacetamide is sourced from PubChem (CID 39976211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).