N-[(2S,4R)-1-[4-(1,3-benzothiazol-2-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide

C32H26ClN3O2S — CID 58860007

IUPACN-[(2S,4R)-1-[4-(1,3-benzothiazol-2-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide
SMILESCC(=O)N(c1ccc(Cl)cc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(-c3nc4ccccc4s3)cc2)c2ccccc21
InChIInChI=1S/C32H26ClN3O2S/c1-20-19-29(36(21(2)37)25-17-15-24(33)16-18-25)26-7-3-5-9-28(26)35(20)32(38)23-13-11-22(12-14-23)31-34-27-8-4-6-10-30(27)39-31/h3-18,20,29H,19H2,1-2H3/t20-,29+/m0/s1
InChIKeyOFOZYEUZKJAVMX-AFJIDDCJSA-N
MW552.10 g/mol
LogP8.15
Rot. Bonds4

About N-[(2S,4R)-1-[4-(1,3-benzothiazol-2-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide

N-[(2S,4R)-1-[4-(1,3-benzothiazol-2-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide (PubChem CID 58860007) has the molecular formula C32H26ClN3O2S and a molecular weight of 552.10 g/mol. Its IUPAC name is N-[(2S,4R)-1-[4-(1,3-benzothiazol-2-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

Compound NameN-[(2S,4R)-1-[4-(1,3-benzothiazol-2-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide
PubChem CID58860007
Molecular FormulaC32H26ClN3O2S
Molecular Weight552.10 g/mol
Exact Mass551.14
IUPAC NameN-[(2S,4R)-1-[4-(1,3-benzothiazol-2-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide
SMILESCC(=O)N(c1ccc(Cl)cc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(-c3nc4ccccc4s3)cc2)c2ccccc21
InChIInChI=1S/C32H26ClN3O2S/c1-20-19-29(36(21(2)37)25-17-15-24(33)16-18-25)26-7-3-5-9-28(26)35(20)32(38)23-13-11-22(12-14-23)31-34-27-8-4-6-10-30(27)39-31/h3-18,20,29H,19H2,1-2H3/t20-,29+/m0/s1
InChIKeyOFOZYEUZKJAVMX-AFJIDDCJSA-N
XLogP8.15
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.10
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(2S,4R)-1-[4-(1,3-benzothiazol-2-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide?
The IUPAC name of N-[(2S,4R)-1-[4-(1,3-benzothiazol-2-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide (CID 58860007) is N-[(2S,4R)-1-[4-(1,3-benzothiazol-2-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide.
What is the SMILES notation for N-[(2S,4R)-1-[4-(1,3-benzothiazol-2-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide?
The canonical SMILES for N-[(2S,4R)-1-[4-(1,3-benzothiazol-2-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide is CC(=O)N(c1ccc(Cl)cc1)[C@@H]1C[C@H](C)N(C(=O)c2ccc(-c3nc4ccccc4s3)cc2)c2ccccc21.
What is the InChIKey of N-[(2S,4R)-1-[4-(1,3-benzothiazol-2-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide?
The InChIKey is OFOZYEUZKJAVMX-AFJIDDCJSA-N. The full InChI is InChI=1S/C32H26ClN3O2S/c1-20-19-29(36(21(2)37)25-17-15-24(33)16-18-25)26-7-3-5-9-28(26)35(20)32(38)23-13-11-22(12-14-23)31-34-27-8-4-6-10-30(27)39-31/h3-18,20,29H,19H2,1-2H3/t20-,29+/m0/s1.
What are the key properties of N-[(2S,4R)-1-[4-(1,3-benzothiazol-2-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide?
N-[(2S,4R)-1-[4-(1,3-benzothiazol-2-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide has a molecular weight of 552.10 g/mol, XLogP of 8.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4R)-1-[4-(1,3-benzothiazol-2-yl)benzoyl]-2-methyl-3,4-dihydro-2H-quinolin-4-yl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 58860007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).