3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-methylquinoxalin-2-one

C21H19N5O2S — CID 46979077

IUPAC3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-methylquinoxalin-2-one
SMILESCn1c(=O)c(C(=O)N2CCN(c3nc4ccccc4s3)CC2)nc2ccccc21
InChIInChI=1S/C21H19N5O2S/c1-24-16-8-4-2-6-14(16)22-18(19(24)27)20(28)25-10-12-26(13-11-25)21-23-15-7-3-5-9-17(15)29-21/h2-9H,10-13H2,1H3
InChIKeyGHUNWVMUQSQGFZ-UHFFFAOYSA-N
MW405.48 g/mol
LogP2.51
Rot. Bonds2

About 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-methylquinoxalin-2-one

3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-methylquinoxalin-2-one (PubChem CID 46979077) has the molecular formula C21H19N5O2S and a molecular weight of 405.48 g/mol. Its IUPAC name is 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-methylquinoxalin-2-one.

Molecular Properties

Compound Name3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-methylquinoxalin-2-one
PubChem CID46979077
Molecular FormulaC21H19N5O2S
Molecular Weight405.48 g/mol
Exact Mass405.13
IUPAC Name3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-methylquinoxalin-2-one
SMILESCn1c(=O)c(C(=O)N2CCN(c3nc4ccccc4s3)CC2)nc2ccccc21
InChIInChI=1S/C21H19N5O2S/c1-24-16-8-4-2-6-14(16)22-18(19(24)27)20(28)25-10-12-26(13-11-25)21-23-15-7-3-5-9-17(15)29-21/h2-9H,10-13H2,1H3
InChIKeyGHUNWVMUQSQGFZ-UHFFFAOYSA-N
XLogP2.51
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-methyl-3-(4-phenylpiperazine-1-carbonyl)quinoxalin-2-one
CID 46365024
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 121082961
3-(4-cyclohexylpiperazine-1-carbonyl)-1-methylquinoxalin-2-one
CID 46364975
1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 7136377
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridin-2-ylmethanone
CID 121082962
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-pyridazin-4-ylmethanone
CID 86285492
2-amino-1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]ethanone
CID 24760998
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-ethylpyrimidin-5-yl)methanone
CID 70777309
1,3-benzothiazol-2-yl-[4-(4-methyl-1,3-benzothiazol-2-yl)piperazin-1-yl]methanone
CID 7539237
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 70781900
[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-(2,1,3-benzoxadiazol-5-yl)methanone
CID 70706577
4-(1,3-benzothiazol-2-yl)-N-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 11610179

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-methylquinoxalin-2-one?
The IUPAC name of 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-methylquinoxalin-2-one (CID 46979077) is 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-methylquinoxalin-2-one.
What is the SMILES notation for 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-methylquinoxalin-2-one?
The canonical SMILES for 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-methylquinoxalin-2-one is Cn1c(=O)c(C(=O)N2CCN(c3nc4ccccc4s3)CC2)nc2ccccc21.
What is the InChIKey of 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-methylquinoxalin-2-one?
The InChIKey is GHUNWVMUQSQGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2S/c1-24-16-8-4-2-6-14(16)22-18(19(24)27)20(28)25-10-12-26(13-11-25)21-23-15-7-3-5-9-17(15)29-21/h2-9H,10-13H2,1H3.
What are the key properties of 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-methylquinoxalin-2-one?
3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-methylquinoxalin-2-one has a molecular weight of 405.48 g/mol, XLogP of 2.51, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-methylquinoxalin-2-one is sourced from PubChem (CID 46979077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).