N-(2,6-dimethylphenyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide

C25H32N4O3S — CID 10457343

IUPACN-(2,6-dimethylphenyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1
InChIInChI=1S/C25H32N4O3S/c1-17-5-4-6-18(2)25(17)27-24(31)15-29-11-9-28(10-12-29)14-20(30)16-32-21-7-8-23-22(13-21)26-19(3)33-23/h4-8,13,20,30H,9-12,14-16H2,1-3H3,(H,27,31)/t20-/m1/s1
InChIKeyYZXYDKIBYWKPNU-HXUWFJFHSA-N
MW468.62 g/mol
LogP3.22
Rot. Bonds8

About N-(2,6-dimethylphenyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide

N-(2,6-dimethylphenyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide (PubChem CID 10457343) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
PubChem CID10457343
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide
SMILESCc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1
InChIInChI=1S/C25H32N4O3S/c1-17-5-4-6-18(2)25(17)27-24(31)15-29-11-9-28(10-12-29)14-20(30)16-32-21-7-8-23-22(13-21)26-19(3)33-23/h4-8,13,20,30H,9-12,14-16H2,1-3H3,(H,27,31)/t20-/m1/s1
InChIKeyYZXYDKIBYWKPNU-HXUWFJFHSA-N
XLogP3.22
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide (CID 10457343) is N-(2,6-dimethylphenyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide is Cc1nc2cc(OC[C@H](O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3)ccc2s1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide?
The InChIKey is YZXYDKIBYWKPNU-HXUWFJFHSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-17-5-4-6-18(2)25(17)27-24(31)15-29-11-9-28(10-12-29)14-20(30)16-32-21-7-8-23-22(13-21)26-19(3)33-23/h4-8,13,20,30H,9-12,14-16H2,1-3H3,(H,27,31)/t20-/m1/s1.
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide has a molecular weight of 468.62 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[4-[(2R)-2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 10457343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).