1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

C22H33N5O3S — CID 111586397

IUPAC1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H33N5O3S/c1-4-23-22(25-16-19-14-21(17(2)3)26-30-19)24-15-18-10-12-27(13-11-18)31(28,29)20-8-6-5-7-9-20/h5-9,14,17-18H,4,10-13,15-16H2,1-3H3,(H2,23,24,25)
InChIKeyIMADRKTXLAYTOF-UHFFFAOYSA-N
MW447.61 g/mol
LogP2.95
Rot. Bonds8

About 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (PubChem CID 111586397) has the molecular formula C22H33N5O3S and a molecular weight of 447.61 g/mol. Its IUPAC name is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
PubChem CID111586397
Molecular FormulaC22H33N5O3S
Molecular Weight447.61 g/mol
Exact Mass447.23
IUPAC Name1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(C(C)C)no1)NCC1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C22H33N5O3S/c1-4-23-22(25-16-19-14-21(17(2)3)26-30-19)24-15-18-10-12-27(13-11-18)31(28,29)20-8-6-5-7-9-20/h5-9,14,17-18H,4,10-13,15-16H2,1-3H3,(H2,23,24,25)
InChIKeyIMADRKTXLAYTOF-UHFFFAOYSA-N
XLogP2.95
TPSA99.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.61
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179640
1-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111585360
1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111587587
1-ethyl-3-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587586
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]guanidine;hydroiodide
CID 111854215
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(4-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111182741
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584595
1-ethyl-3-[3-(4-methyl-2-phenylpiperazin-1-yl)propyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584784
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586932
2-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine
CID 111138357
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-2,3-dimethylguanidine
CID 110930259
1-ethyl-3-(2-phenylcyclopropyl)-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111586603

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The IUPAC name of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine (CID 111586397) is 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine.
What is the SMILES notation for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The canonical SMILES for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is CCN/C(=N\Cc1cc(C(C)C)no1)NCC1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
The InChIKey is IMADRKTXLAYTOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3S/c1-4-23-22(25-16-19-14-21(17(2)3)26-30-19)24-15-18-10-12-27(13-11-18)31(28,29)20-8-6-5-7-9-20/h5-9,14,17-18H,4,10-13,15-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine?
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine has a molecular weight of 447.61 g/mol, XLogP of 2.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-ethyl-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine is sourced from PubChem (CID 111586397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).