5-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide

C26H27N5O2S — CID 11719817

IUPAC5-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCc1nc2cc(-c3c[nH]c(=O)c(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)c3)ccc2s1
InChIInChI=1S/C26H27N5O2S/c1-17-28-23-14-19(5-8-24(23)34-17)20-13-22(25(32)27-15-20)26(33)29-21-6-3-18(4-7-21)16-31-11-9-30(2)10-12-31/h3-8,13-15H,9-12,16H2,1-2H3,(H,27,32)(H,29,33)
InChIKeyBWPDVSFMPUAKCS-UHFFFAOYSA-N
MW473.60 g/mol
LogP3.96
Rot. Bonds5

About 5-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide

5-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide (PubChem CID 11719817) has the molecular formula C26H27N5O2S and a molecular weight of 473.60 g/mol. Its IUPAC name is 5-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound Name5-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide
PubChem CID11719817
Molecular FormulaC26H27N5O2S
Molecular Weight473.60 g/mol
Exact Mass473.19
IUPAC Name5-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide
SMILESCc1nc2cc(-c3c[nH]c(=O)c(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)c3)ccc2s1
InChIInChI=1S/C26H27N5O2S/c1-17-28-23-14-19(5-8-24(23)34-17)20-13-22(25(32)27-15-20)26(33)29-21-6-3-18(4-7-21)16-31-11-9-30(2)10-12-31/h3-8,13-15H,9-12,16H2,1-2H3,(H,27,32)(H,29,33)
InChIKeyBWPDVSFMPUAKCS-UHFFFAOYSA-N
XLogP3.96
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-[1-(1,3-benzothiazol-2-yl)-5-carbamimidamido-1-oxopentan-2-yl]-1-[(2R)-2-(methylamino)-3-phenylpropanoyl]piperidine-2-carboxamide
CID 23646594
N-[(2S)-6-amino-1-(1,3-benzothiazol-2-yl)-1-oxohexan-2-yl]-1-(3-phenylpropanoyl)piperidine-3-carboxamide
CID 9983685
1-(dimethylsulfamoyl)-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]piperidine-4-carboxamide
CID 25187405
(2E)-N-[(2S)-2-cyclohexyl-2-({N-propanoyl-3-[6-(propan-2-yl)-1,3-benzothiazol-2-yl]-L-alanyl}amino)ethyl]-4-(morpholin-4-yl)but-2-enamide
CID 135350803
N-[4-(1,3-benzothiazol-2-yl)benzyl]acetamide
CID 851565
2-(Benzothiazol-2-ylsulfanyl)-N-(1-benzyl-piperidin-3-ylmethyl)-acetamide
CID 9979012
2-(Benzothiazol-2-ylsulfanyl)-N-(1-benzyl-piperidin-4-yl)-acetamide
CID 10000888
2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 132227197
CID 135350813
CID 135350813
2-cyano-N-(2-oxo-2-pyrrolidin-1-ylethyl)-2-(6-phenyl-1,3-benzothiazol-2-yl)acetamide
CID 138609489
2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[3-(piperidine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide
CID 138609502
2-cyano-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[6-[4-(4-methylpiperazine-1-carbonyl)phenyl]-1,3-benzothiazol-2-yl]acetamide
CID 138632227

Frequently Asked Questions

What is the IUPAC name of 5-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of 5-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide (CID 11719817) is 5-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for 5-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for 5-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide is Cc1nc2cc(-c3c[nH]c(=O)c(C(=O)Nc4ccc(CN5CCN(C)CC5)cc4)c3)ccc2s1.
What is the InChIKey of 5-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide?
The InChIKey is BWPDVSFMPUAKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2S/c1-17-28-23-14-19(5-8-24(23)34-17)20-13-22(25(32)27-15-20)26(33)29-21-6-3-18(4-7-21)16-31-11-9-30(2)10-12-31/h3-8,13-15H,9-12,16H2,1-2H3,(H,27,32)(H,29,33).
What are the key properties of 5-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide?
5-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide has a molecular weight of 473.60 g/mol, XLogP of 3.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methyl-1,3-benzothiazol-5-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-2-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 11719817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).