1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one

C21H27ClN2O4S — CID 124996116

IUPAC1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC[C@](O)(c2nc(C)c(COc3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C21H27ClN2O4S/c1-15-18(14-28-17-6-4-16(22)5-7-17)29-20(23-15)21(26)9-3-11-24(12-10-21)19(25)8-13-27-2/h4-7,26H,3,8-14H2,1-2H3/t21-/m1/s1
InChIKeyQQWFLPBPBJLHAS-OAQYLSRUSA-N
MW438.98 g/mol
LogP3.92
Rot. Bonds7

About 1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one

1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one (PubChem CID 124996116) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one.

Molecular Properties

Compound Name1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one
PubChem CID124996116
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one
SMILESCOCCC(=O)N1CCC[C@](O)(c2nc(C)c(COc3ccc(Cl)cc3)s2)CC1
InChIInChI=1S/C21H27ClN2O4S/c1-15-18(14-28-17-6-4-16(22)5-7-17)29-20(23-15)21(26)9-3-11-24(12-10-21)19(25)8-13-27-2/h4-7,26H,3,8-14H2,1-2H3/t21-/m1/s1
InChIKeyQQWFLPBPBJLHAS-OAQYLSRUSA-N
XLogP3.92
TPSA71.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one?
The IUPAC name of 1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one (CID 124996116) is 1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one.
What is the SMILES notation for 1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one?
The canonical SMILES for 1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one is COCCC(=O)N1CCC[C@](O)(c2nc(C)c(COc3ccc(Cl)cc3)s2)CC1.
What is the InChIKey of 1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one?
The InChIKey is QQWFLPBPBJLHAS-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-15-18(14-28-17-6-4-16(22)5-7-17)29-20(23-15)21(26)9-3-11-24(12-10-21)19(25)8-13-27-2/h4-7,26H,3,8-14H2,1-2H3/t21-/m1/s1.
What are the key properties of 1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one?
1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one has a molecular weight of 438.98 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R)-4-[5-[(4-chlorophenoxy)methyl]-4-methyl-1,3-thiazol-2-yl]-4-hydroxyazepan-1-yl]-3-methoxypropan-1-one is sourced from PubChem (CID 124996116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).