1-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-3-(4-ethylpiperazin-1-yl)propan-1-one

C21H33N5O3S — CID 95800226

IUPAC1-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-3-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(CCC(=O)N2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)CC1
InChIInChI=1S/C21H33N5O3S/c1-2-24-13-15-25(16-14-24)10-9-20(27)26-11-7-17(8-12-26)21-22-18-5-3-4-6-19(18)30(28,29)23-21/h3-6,17,21-23H,2,7-16H2,1H3/t21-/m0/s1
InChIKeyKNGUBNQWLXUXSD-NRFANRHFSA-N
MW435.59 g/mol
LogP0.98
Rot. Bonds5

About 1-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-3-(4-ethylpiperazin-1-yl)propan-1-one

1-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-3-(4-ethylpiperazin-1-yl)propan-1-one (PubChem CID 95800226) has the molecular formula C21H33N5O3S and a molecular weight of 435.59 g/mol. Its IUPAC name is 1-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-3-(4-ethylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-3-(4-ethylpiperazin-1-yl)propan-1-one
PubChem CID95800226
Molecular FormulaC21H33N5O3S
Molecular Weight435.59 g/mol
Exact Mass435.23
IUPAC Name1-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-3-(4-ethylpiperazin-1-yl)propan-1-one
SMILESCCN1CCN(CCC(=O)N2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)CC1
InChIInChI=1S/C21H33N5O3S/c1-2-24-13-15-25(16-14-24)10-9-20(27)26-11-7-17(8-12-26)21-22-18-5-3-4-6-19(18)30(28,29)23-21/h3-6,17,21-23H,2,7-16H2,1H3/t21-/m0/s1
InChIKeyKNGUBNQWLXUXSD-NRFANRHFSA-N
XLogP0.98
TPSA84.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.59
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-3-(4-ethylpiperazin-1-yl)propan-1-one with MolForge

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Related Compounds

1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propan-1-one
CID 46954833
1-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-3-(1-ethyl-3,5-dimethylpyrazol-4-yl)propan-1-one
CID 92589580
1-[4-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-4-oxobutyl]pyrrolidin-2-one
CID 95800209
(1,3-dimethylpyrazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone
CID 110220092
[5-(diethylaminomethyl)furan-2-yl]-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone
CID 110220104
(3,5-dimethyl-1,2-oxazol-4-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone
CID 110220087
2-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-1,1-dioxo-1,2-benzothiazol-3-one
CID 7600728
(1,2-dimethylbenzimidazol-5-yl)-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]methanone
CID 95800188
3-(4-ethylpiperazin-1-yl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
CID 167027277
3-[1-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 110220210
methyl 4-[(3S)-3-[(3R)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidine-1-carbonyl]benzoate
CID 92610599
3-(4-methylpiperazin-1-yl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110853147

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-3-(4-ethylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-3-(4-ethylpiperazin-1-yl)propan-1-one (CID 95800226) is 1-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-3-(4-ethylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-3-(4-ethylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-3-(4-ethylpiperazin-1-yl)propan-1-one is CCN1CCN(CCC(=O)N2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)CC1.
What is the InChIKey of 1-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-3-(4-ethylpiperazin-1-yl)propan-1-one?
The InChIKey is KNGUBNQWLXUXSD-NRFANRHFSA-N. The full InChI is InChI=1S/C21H33N5O3S/c1-2-24-13-15-25(16-14-24)10-9-20(27)26-11-7-17(8-12-26)21-22-18-5-3-4-6-19(18)30(28,29)23-21/h3-6,17,21-23H,2,7-16H2,1H3/t21-/m0/s1.
What are the key properties of 1-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-3-(4-ethylpiperazin-1-yl)propan-1-one?
1-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-3-(4-ethylpiperazin-1-yl)propan-1-one has a molecular weight of 435.59 g/mol, XLogP of 0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3S)-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]-3-(4-ethylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 95800226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).