(5-cyclopropyl-2-methylfuran-3-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone

C21H25N3O4S — CID 110220112

IUPAC(5-cyclopropyl-2-methylfuran-3-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone
SMILESCc1oc(C2CC2)cc1C(=O)N1CCC(C2Nc3ccccc3S(=O)(=O)N2)CC1
InChIInChI=1S/C21H25N3O4S/c1-13-16(12-18(28-13)14-6-7-14)21(25)24-10-8-15(9-11-24)20-22-17-4-2-3-5-19(17)29(26,27)23-20/h2-5,12,14-15,20,22-23H,6-11H2,1H3
InChIKeyYTYBGSWUULOYMD-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.05
Rot. Bonds3

About (5-cyclopropyl-2-methylfuran-3-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone

(5-cyclopropyl-2-methylfuran-3-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone (PubChem CID 110220112) has the molecular formula C21H25N3O4S and a molecular weight of 415.52 g/mol. Its IUPAC name is (5-cyclopropyl-2-methylfuran-3-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-cyclopropyl-2-methylfuran-3-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone
PubChem CID110220112
Molecular FormulaC21H25N3O4S
Molecular Weight415.52 g/mol
Exact Mass415.16
IUPAC Name(5-cyclopropyl-2-methylfuran-3-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone
SMILESCc1oc(C2CC2)cc1C(=O)N1CCC(C2Nc3ccccc3S(=O)(=O)N2)CC1
InChIInChI=1S/C21H25N3O4S/c1-13-16(12-18(28-13)14-6-7-14)21(25)24-10-8-15(9-11-24)20-22-17-4-2-3-5-19(17)29(26,27)23-20/h2-5,12,14-15,20,22-23H,6-11H2,1H3
InChIKeyYTYBGSWUULOYMD-UHFFFAOYSA-N
XLogP3.05
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(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
(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
[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 110220064
[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
[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-(3-pyrrolidin-1-ylphenyl)methanone
CID 110220177
(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-piperidin-4-yl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 110225881
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
3-(3,5-dimethylpyrazol-1-yl)-1-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-2-methylpropan-1-one
CID 110220124
(1,5-dimethylpyrazol-4-yl)-[4-[(3S)-6-methoxy-1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl]piperidin-1-yl]methanone
CID 51596067
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
[3-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-(5-propan-2-yl-1H-pyrazol-3-yl)methanone
CID 110244861

Frequently Asked Questions

What is the IUPAC name of (5-cyclopropyl-2-methylfuran-3-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (5-cyclopropyl-2-methylfuran-3-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone (CID 110220112) is (5-cyclopropyl-2-methylfuran-3-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-cyclopropyl-2-methylfuran-3-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (5-cyclopropyl-2-methylfuran-3-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone is Cc1oc(C2CC2)cc1C(=O)N1CCC(C2Nc3ccccc3S(=O)(=O)N2)CC1.
What is the InChIKey of (5-cyclopropyl-2-methylfuran-3-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone?
The InChIKey is YTYBGSWUULOYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4S/c1-13-16(12-18(28-13)14-6-7-14)21(25)24-10-8-15(9-11-24)20-22-17-4-2-3-5-19(17)29(26,27)23-20/h2-5,12,14-15,20,22-23H,6-11H2,1H3.
What are the key properties of (5-cyclopropyl-2-methylfuran-3-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone?
(5-cyclopropyl-2-methylfuran-3-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone has a molecular weight of 415.52 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-cyclopropyl-2-methylfuran-3-yl)-[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 110220112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).