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

C27H36N4O3S — CID 10323576

IUPACN-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,3-dimethylpiperazin-1-yl]acetamide
SMILESCc1nc2cc(OCC(O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3(C)C)ccc2s1
InChIInChI=1S/C27H36N4O3S/c1-18-7-6-8-19(2)26(18)29-25(33)15-30-11-12-31(27(4,5)17-30)14-21(32)16-34-22-9-10-24-23(13-22)28-20(3)35-24/h6-10,13,21,32H,11-12,14-17H2,1-5H3,(H,29,33)
InChIKeyGUCIFTMJNRLXSB-UHFFFAOYSA-N
MW496.68 g/mol
LogP4.00
Rot. Bonds8

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

N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,3-dimethylpiperazin-1-yl]acetamide (PubChem CID 10323576) has the molecular formula C27H36N4O3S and a molecular weight of 496.68 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,3-dimethylpiperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,3-dimethylpiperazin-1-yl]acetamide
PubChem CID10323576
Molecular FormulaC27H36N4O3S
Molecular Weight496.68 g/mol
Exact Mass496.25
IUPAC NameN-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,3-dimethylpiperazin-1-yl]acetamide
SMILESCc1nc2cc(OCC(O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3(C)C)ccc2s1
InChIInChI=1S/C27H36N4O3S/c1-18-7-6-8-19(2)26(18)29-25(33)15-30-11-12-31(27(4,5)17-30)14-21(32)16-34-22-9-10-24-23(13-22)28-20(3)35-24/h6-10,13,21,32H,11-12,14-17H2,1-5H3,(H,29,33)
InChIKeyGUCIFTMJNRLXSB-UHFFFAOYSA-N
XLogP4.00
TPSA77.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.68
LogP ≤ 54.00
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-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,3-dimethylpiperazin-1-yl]acetamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,3-dimethylpiperazin-1-yl]acetamide (CID 10323576) is N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,3-dimethylpiperazin-1-yl]acetamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,3-dimethylpiperazin-1-yl]acetamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,3-dimethylpiperazin-1-yl]acetamide is Cc1nc2cc(OCC(O)CN3CCN(CC(=O)Nc4c(C)cccc4C)CC3(C)C)ccc2s1.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,3-dimethylpiperazin-1-yl]acetamide?
The InChIKey is GUCIFTMJNRLXSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O3S/c1-18-7-6-8-19(2)26(18)29-25(33)15-30-11-12-31(27(4,5)17-30)14-21(32)16-34-22-9-10-24-23(13-22)28-20(3)35-24/h6-10,13,21,32H,11-12,14-17H2,1-5H3,(H,29,33).
What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,3-dimethylpiperazin-1-yl]acetamide?
N-(2,6-dimethylphenyl)-2-[4-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,3-dimethylpiperazin-1-yl]acetamide has a molecular weight of 496.68 g/mol, XLogP of 4.00, 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-[2-hydroxy-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propyl]-3,3-dimethylpiperazin-1-yl]acetamide is sourced from PubChem (CID 10323576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).