[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone

C20H35N5O3S — CID 86905561

IUPAC[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
SMILESCCCS(=O)(=O)N1CCCC(C(=O)N2CCCN(Cc3cnn(CC)c3)CC2)C1
InChIInChI=1S/C20H35N5O3S/c1-3-13-29(27,28)25-10-5-7-19(17-25)20(26)23-9-6-8-22(11-12-23)15-18-14-21-24(4-2)16-18/h14,16,19H,3-13,15,17H2,1-2H3
InChIKeyWCKDDZMRFRGMIT-UHFFFAOYSA-N
MW425.60 g/mol
LogP1.39
Rot. Bonds7

About [4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone

[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone (PubChem CID 86905561) has the molecular formula C20H35N5O3S and a molecular weight of 425.60 g/mol. Its IUPAC name is [4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone.

Molecular Properties

Compound Name[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
PubChem CID86905561
Molecular FormulaC20H35N5O3S
Molecular Weight425.60 g/mol
Exact Mass425.25
IUPAC Name[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
SMILESCCCS(=O)(=O)N1CCCC(C(=O)N2CCCN(Cc3cnn(CC)c3)CC2)C1
InChIInChI=1S/C20H35N5O3S/c1-3-13-29(27,28)25-10-5-7-19(17-25)20(26)23-9-6-8-22(11-12-23)15-18-14-21-24(4-2)16-18/h14,16,19H,3-13,15,17H2,1-2H3
InChIKeyWCKDDZMRFRGMIT-UHFFFAOYSA-N
XLogP1.39
TPSA78.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.60
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

cyclopropyl-[4-(1-propylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]methanone
CID 55682841
[1-(1-ethyl-3-methylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19583677
[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-[(2R)-oxolan-2-yl]methanone
CID 95323209
(4-benzylpiperazin-1-yl)-[(3S)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]methanone
CID 28633070
(9-amino-3-bicyclo[3.3.1]nonanyl)-[4-[(1-propylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 120989207
(4-benzylpiperazin-1-yl)-[(3R)-1-methylsulfonylpiperidin-3-yl]methanone
CID 7376452
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
CID 46489746
morpholin-4-yl-[1-(1-propylsulfonylpiperidine-3-carbonyl)piperidin-4-yl]methanone
CID 55683506
N-(3-methoxypropyl)-2-[4-(1-propylsulfonylpiperidine-3-carbonyl)piperazin-1-yl]acetamide
CID 55682910
[4-(2,6-dimethylmorpholin-4-yl)sulfonylpiperazin-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone
CID 55685244
(2R)-1-[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-2-methyl-3-pyrazol-1-ylpropan-1-one
CID 95307988
[(3S)-1-(1,5-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]-[4-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 51618591

Frequently Asked Questions

What is the IUPAC name of [4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone?
The IUPAC name of [4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone (CID 86905561) is [4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone.
What is the SMILES notation for [4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone?
The canonical SMILES for [4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone is CCCS(=O)(=O)N1CCCC(C(=O)N2CCCN(Cc3cnn(CC)c3)CC2)C1.
What is the InChIKey of [4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone?
The InChIKey is WCKDDZMRFRGMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H35N5O3S/c1-3-13-29(27,28)25-10-5-7-19(17-25)20(26)23-9-6-8-22(11-12-23)15-18-14-21-24(4-2)16-18/h14,16,19H,3-13,15,17H2,1-2H3.
What are the key properties of [4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone?
[4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone has a molecular weight of 425.60 g/mol, XLogP of 1.39, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1-ethylpyrazol-4-yl)methyl]-1,4-diazepan-1-yl]-(1-propylsulfonylpiperidin-3-yl)methanone is sourced from PubChem (CID 86905561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).