[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

C22H35N7O3S — CID 51618591

IUPAC[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCCn1cc(CN2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cnn(C)c4C)C3)CC2)c(C)n1
InChIInChI=1S/C22H35N7O3S/c1-5-28-15-20(17(2)24-28)14-26-9-11-27(12-10-26)22(30)19-7-6-8-29(16-19)33(31,32)21-13-23-25(4)18(21)3/h13,15,19H,5-12,14,16H2,1-4H3/t19-/m0/s1
InChIKeyLPCLYBLVDSWFTE-IBGZPJMESA-N
MW477.64 g/mol
LogP1.00
Rot. Bonds6

About [(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone

[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 51618591) has the molecular formula C22H35N7O3S and a molecular weight of 477.64 g/mol. Its IUPAC name is [(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
PubChem CID51618591
Molecular FormulaC22H35N7O3S
Molecular Weight477.64 g/mol
Exact Mass477.25
IUPAC Name[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
SMILESCCn1cc(CN2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cnn(C)c4C)C3)CC2)c(C)n1
InChIInChI=1S/C22H35N7O3S/c1-5-28-15-20(17(2)24-28)14-26-9-11-27(12-10-26)22(30)19-7-6-8-29(16-19)33(31,32)21-13-23-25(4)18(21)3/h13,15,19H,5-12,14,16H2,1-4H3/t19-/m0/s1
InChIKeyLPCLYBLVDSWFTE-IBGZPJMESA-N
XLogP1.00
TPSA96.57 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.64
LogP ≤ 51.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19583677
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-(1-ethyl-5-methylpyrazol-4-yl)sulfonylpiperazine
CID 22208484
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]methanone
CID 40653181
[1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 19585634
1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[1-ethyl-3-(2-methylpropylcarbamoyl)pyrazol-4-yl]piperidine-3-carboxamide
CID 17025141
[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-(furan-2-carbonyl)piperazin-1-yl]methanone
CID 19583408
[(1S,6R)-7-bicyclo[4.1.0]heptanyl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 51594824
(3R)-N-[2-(diethylamino)ethyl]-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidine-3-carboxamide
CID 51388846
cyclobutyl-[4-(1-ethyl-3-methylpyrazol-4-yl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 138386749
(3S)-1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidine-3-carbohydrazide
CID 7026078
[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
CID 86905561
(3R)-1-(1,5-dimethylpyrazol-4-yl)sulfonyl-N-[(1-methylpyrazol-3-yl)methyl]piperidine-3-carboxamide
CID 51388637

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The IUPAC name of [(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone (CID 51618591) is [(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is CCn1cc(CN2CCN(C(=O)[C@H]3CCCN(S(=O)(=O)c4cnn(C)c4C)C3)CC2)c(C)n1.
What is the InChIKey of [(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
The InChIKey is LPCLYBLVDSWFTE-IBGZPJMESA-N. The full InChI is InChI=1S/C22H35N7O3S/c1-5-28-15-20(17(2)24-28)14-26-9-11-27(12-10-26)22(30)19-7-6-8-29(16-19)33(31,32)21-13-23-25(4)18(21)3/h13,15,19H,5-12,14,16H2,1-4H3/t19-/m0/s1.
What are the key properties of [(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone?
[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 477.64 g/mol, XLogP of 1.00, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 51618591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).