N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide

C25H25N5OS — CID 1496836

IUPACN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CN4CCN(c5ccccn5)CC4)cc3)sc2c1
InChIInChI=1S/C25H25N5OS/c1-18-5-10-21-22(16-18)32-25(28-21)19-6-8-20(9-7-19)27-24(31)17-29-12-14-30(15-13-29)23-4-2-3-11-26-23/h2-11,16H,12-15,17H2,1H3,(H,27,31)
InChIKeyMVGSIWYIJIHRIT-UHFFFAOYSA-N
MW443.58 g/mol
LogP4.43
Rot. Bonds5

About N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide

N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide (PubChem CID 1496836) has the molecular formula C25H25N5OS and a molecular weight of 443.58 g/mol. Its IUPAC name is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide.

Molecular Properties

Compound NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
PubChem CID1496836
Molecular FormulaC25H25N5OS
Molecular Weight443.58 g/mol
Exact Mass443.18
IUPAC NameN-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)CN4CCN(c5ccccn5)CC4)cc3)sc2c1
InChIInChI=1S/C25H25N5OS/c1-18-5-10-21-22(16-18)32-25(28-21)19-6-8-20(9-7-19)27-24(31)17-29-12-14-30(15-13-29)23-4-2-3-11-26-23/h2-11,16H,12-15,17H2,1H3,(H,27,31)
InChIKeyMVGSIWYIJIHRIT-UHFFFAOYSA-N
XLogP4.43
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.58
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?
The IUPAC name of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide (CID 1496836) is N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide.
What is the SMILES notation for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?
The canonical SMILES for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide is Cc1ccc2nc(-c3ccc(NC(=O)CN4CCN(c5ccccn5)CC4)cc3)sc2c1.
What is the InChIKey of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?
The InChIKey is MVGSIWYIJIHRIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5OS/c1-18-5-10-21-22(16-18)32-25(28-21)19-6-8-20(9-7-19)27-24(31)17-29-12-14-30(15-13-29)23-4-2-3-11-26-23/h2-11,16H,12-15,17H2,1H3,(H,27,31).
What are the key properties of N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide?
N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide has a molecular weight of 443.58 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-2-(4-pyridin-2-ylpiperazin-1-yl)acetamide is sourced from PubChem (CID 1496836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).