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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Related Compounds

Cyclohexyl N-[5-(2-acetamido-1,3-benzothiazol-6-yl)-2-methylpyridin-3-yl]carbamate
CID 134203923
Acetamide, N-[4-[2-(2-pyridinylamino)-4-thiazolyl]phenyl]-
CID 973066
N-(1,3-Thiazol-2-yl)pyridin-2-amine 13
CID 5329326
N-(4-methylbenzo[d]thiazol-2-yl)-N-(pyridin-3-ylmethyl)cyclohexanecarboxamide
CID 16032589
N-[2-({12-methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)ethyl]acetamide
CID 20823986
2-({12-Methyl-4-phenyl-3-thia-1,7,10-triazatricyclo[7.3.0.0^{2,6}]dodeca-2(6),4,7,9,11-pentaen-8-yl}amino)acetamide
CID 20823995
N-{6-[2-(Methylsulfanyl)pyrimidin-4-Yl]-1,3-Benzothiazol-2-Yl}acetamide
CID 25183031
N-[6-(Pyridin-3-Yl)-1,3-Benzothiazol-2-Yl]acetamide
CID 44481151
[6-[[4-[2-(Dimethylamino)-1,3-benzothiazol-6-yl]-5-fluoropyrimidin-2-yl]amino]-3-pyridinyl]-(4-ethylpiperazin-1-yl)methanone
CID 163183800
N-(1,3-benzothiazol-2-yl)-2-(4-benzylpiperazin-1-yl)acetamide
CID 7709138
Vopimetostat
CID 164752829
N-(6-Amino-5-Methylpyridin-3-Yl)-2-((2R,5S)-2-(Benzo[D]Thiazol-5-Yl)-5-Methylpiperidin-1-Yl)-2-Oxoacetamide
CID 164753116

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).