3-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

C20H27N5O2S — CID 110220229

IUPAC3-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(C)c1ncc(CN2CCC(C3Nc4ccccc4S(=O)(=O)N3)CC2)cn1
InChIInChI=1S/C20H27N5O2S/c1-14(2)19-21-11-15(12-22-19)13-25-9-7-16(8-10-25)20-23-17-5-3-4-6-18(17)28(26,27)24-20/h3-6,11-12,14,16,20,23-24H,7-10,13H2,1-2H3
InChIKeyMTNHKIBSVWKBKV-UHFFFAOYSA-N
MW401.54 g/mol
LogP2.54
Rot. Bonds4

About 3-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide

3-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (PubChem CID 110220229) has the molecular formula C20H27N5O2S and a molecular weight of 401.54 g/mol. Its IUPAC name is 3-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.

Molecular Properties

Compound Name3-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
PubChem CID110220229
Molecular FormulaC20H27N5O2S
Molecular Weight401.54 g/mol
Exact Mass401.19
IUPAC Name3-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
SMILESCC(C)c1ncc(CN2CCC(C3Nc4ccccc4S(=O)(=O)N3)CC2)cn1
InChIInChI=1S/C20H27N5O2S/c1-14(2)19-21-11-15(12-22-19)13-25-9-7-16(8-10-25)20-23-17-5-3-4-6-18(17)28(26,27)24-20/h3-6,11-12,14,16,20,23-24H,7-10,13H2,1-2H3
InChIKeyMTNHKIBSVWKBKV-UHFFFAOYSA-N
XLogP2.54
TPSA87.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.54
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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
3-piperidin-4-yl-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide
CID 110225881
[4-(1,1-dioxo-3,4-dihydro-2H-1λ6,2,4-benzothiadiazin-3-yl)piperidin-1-yl]-pyrazin-2-ylmethanone
CID 110220064
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
(3,5-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
[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
[(3R)-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidin-3-yl]methanol
CID 92581382
2-(3-methylphenyl)-4-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-1H-pyrimidin-6-one
CID 136766167
(3S,5S)-N-(4-fluorophenyl)-1-methyl-5-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]pyrrolidine-3-carboxamide
CID 92581391
5-[[4-[(3-fluorophenyl)methyl]piperazin-1-yl]methyl]-2-propan-2-ylpyrimidine
CID 56900861
(8aR)-2-[(2-propan-2-ylpyrimidin-5-yl)methyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 99937780
N,N-dimethyl-1-[(2-propan-2-ylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxamide
CID 110244182

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The IUPAC name of 3-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide (CID 110220229) is 3-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide.
What is the SMILES notation for 3-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The canonical SMILES for 3-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is CC(C)c1ncc(CN2CCC(C3Nc4ccccc4S(=O)(=O)N3)CC2)cn1.
What is the InChIKey of 3-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
The InChIKey is MTNHKIBSVWKBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S/c1-14(2)19-21-11-15(12-22-19)13-25-9-7-16(8-10-25)20-23-17-5-3-4-6-18(17)28(26,27)24-20/h3-6,11-12,14,16,20,23-24H,7-10,13H2,1-2H3.
What are the key properties of 3-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide?
3-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide has a molecular weight of 401.54 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-propan-2-ylpyrimidin-5-yl)methyl]piperidin-4-yl]-3,4-dihydro-2H-1λ6,2,4-benzothiadiazine 1,1-dioxide is sourced from PubChem (CID 110220229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).