2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide

C21H25N5O4S2 — CID 108806558

IUPAC2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide
SMILESCc1cc(=O)cc(C)n1CC(=O)Nc1nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2s1
InChIInChI=1S/C21H25N5O4S2/c1-14-10-16(27)11-15(2)26(14)13-20(28)23-21-22-18-5-4-17(12-19(18)31-21)32(29,30)25-8-6-24(3)7-9-25/h4-5,10-12H,6-9,13H2,1-3H3,(H,22,23,28)
InChIKeyNSVNWXXPXPTCMJ-UHFFFAOYSA-N
MW475.60 g/mol
LogP1.65
Rot. Bonds5

About 2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide

2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide (PubChem CID 108806558) has the molecular formula C21H25N5O4S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is 2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide
PubChem CID108806558
Molecular FormulaC21H25N5O4S2
Molecular Weight475.60 g/mol
Exact Mass475.13
IUPAC Name2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide
SMILESCc1cc(=O)cc(C)n1CC(=O)Nc1nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2s1
InChIInChI=1S/C21H25N5O4S2/c1-14-10-16(27)11-15(2)26(14)13-20(28)23-21-22-18-5-4-17(12-19(18)31-21)32(29,30)25-8-6-24(3)7-9-25/h4-5,10-12H,6-9,13H2,1-3H3,(H,22,23,28)
InChIKeyNSVNWXXPXPTCMJ-UHFFFAOYSA-N
XLogP1.65
TPSA104.61 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.60
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide with MolForge

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Related Compounds

2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-(6-fluoro-1,3-benzothiazol-2-yl)acetamide
CID 108806521
4-(4-fluorophenyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-4-oxobutanamide
CID 108742763
2-(4-chlorophenoxy)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide
CID 108765199
N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
CID 108742709
3-cyano-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]benzamide
CID 108742800
2-bromo-N-(6-piperidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 4112345
N-(4,6-dimethylpyrimidin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine
CID 108777308
2-(2-methoxyphenoxy)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)acetamide
CID 3272623
4-(1,3-dioxoisoindol-2-yl)-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)butanamide
CID 2138961
cis-(1R,2S)-2-methyl-N-(6-pyrrolidin-1-ylsulfonyl-1,3-benzothiazol-2-yl)cyclopropane-1-carboxamide
CID 52500457
N-(6-ethoxy-1,3-benzothiazol-2-yl)-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 26251750
N-(3-chloroquinoxalin-2-yl)-6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-amine
CID 108777328

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide?
The IUPAC name of 2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide (CID 108806558) is 2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide.
What is the SMILES notation for 2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide?
The canonical SMILES for 2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide is Cc1cc(=O)cc(C)n1CC(=O)Nc1nc2ccc(S(=O)(=O)N3CCN(C)CC3)cc2s1.
What is the InChIKey of 2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide?
The InChIKey is NSVNWXXPXPTCMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O4S2/c1-14-10-16(27)11-15(2)26(14)13-20(28)23-21-22-18-5-4-17(12-19(18)31-21)32(29,30)25-8-6-24(3)7-9-25/h4-5,10-12H,6-9,13H2,1-3H3,(H,22,23,28).
What are the key properties of 2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide?
2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide has a molecular weight of 475.60 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dimethyl-4-oxo-1-pyridinyl)-N-[6-(4-methylpiperazin-1-yl)sulfonyl-1,3-benzothiazol-2-yl]acetamide is sourced from PubChem (CID 108806558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).