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

C22H31N5O3S — CID 92589580

IUPAC1-[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
SMILESCCn1nc(C)c(CCC(=O)N2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)c1C
InChIInChI=1S/C22H31N5O3S/c1-4-27-16(3)18(15(2)24-27)9-10-21(28)26-13-11-17(12-14-26)22-23-19-7-5-6-8-20(19)31(29,30)25-22/h5-8,17,22-23,25H,4,9-14H2,1-3H3/t22-/m0/s1
InChIKeyUVVVBDHJJOINFH-QFIPXVFZSA-N
MW445.59 g/mol
LogP2.42
Rot. Bonds5

About 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

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 (PubChem CID 92589580) has the molecular formula C22H31N5O3S and a molecular weight of 445.59 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-(1-ethyl-3,5-dimethylpyrazol-4-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-(1-ethyl-3,5-dimethylpyrazol-4-yl)propan-1-one
PubChem CID92589580
Molecular FormulaC22H31N5O3S
Molecular Weight445.59 g/mol
Exact Mass445.21
IUPAC Name1-[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
SMILESCCn1nc(C)c(CCC(=O)N2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)c1C
InChIInChI=1S/C22H31N5O3S/c1-4-27-16(3)18(15(2)24-27)9-10-21(28)26-13-11-17(12-14-26)22-23-19-7-5-6-8-20(19)31(29,30)25-22/h5-8,17,22-23,25H,4,9-14H2,1-3H3/t22-/m0/s1
InChIKeyUVVVBDHJJOINFH-QFIPXVFZSA-N
XLogP2.42
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.42
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-(1-ethyl-3,5-dimethylpyrazol-4-yl)propan-1-one with MolForge

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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-(1-ethyl-3,5-dimethylpyrazol-4-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-(1-ethyl-3,5-dimethylpyrazol-4-yl)propan-1-one (CID 92589580) is 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.
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-(1-ethyl-3,5-dimethylpyrazol-4-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-(1-ethyl-3,5-dimethylpyrazol-4-yl)propan-1-one is CCn1nc(C)c(CCC(=O)N2CCC([C@H]3Nc4ccccc4S(=O)(=O)N3)CC2)c1C.
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-(1-ethyl-3,5-dimethylpyrazol-4-yl)propan-1-one?
The InChIKey is UVVVBDHJJOINFH-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H31N5O3S/c1-4-27-16(3)18(15(2)24-27)9-10-21(28)26-13-11-17(12-14-26)22-23-19-7-5-6-8-20(19)31(29,30)25-22/h5-8,17,22-23,25H,4,9-14H2,1-3H3/t22-/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-(1-ethyl-3,5-dimethylpyrazol-4-yl)propan-1-one?
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 has a molecular weight of 445.59 g/mol, XLogP of 2.42, 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-(1-ethyl-3,5-dimethylpyrazol-4-yl)propan-1-one is sourced from PubChem (CID 92589580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).