1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine

C20H27FN4O2S2 — CID 111228953

IUPAC1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C20H27FN4O2S2/c1-22-20(23-12-11-16-5-7-17(21)8-6-16)24-15-18-9-10-19(28-18)29(26,27)25-13-3-2-4-14-25/h5-10H,2-4,11-15H2,1H3,(H2,22,23,24)
InChIKeyZFBWKFLGJGFUBO-UHFFFAOYSA-N
MW438.59 g/mol
LogP2.97
Rot. Bonds7

About 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine (PubChem CID 111228953) has the molecular formula C20H27FN4O2S2 and a molecular weight of 438.59 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
PubChem CID111228953
Molecular FormulaC20H27FN4O2S2
Molecular Weight438.59 g/mol
Exact Mass438.16
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)s1
InChIInChI=1S/C20H27FN4O2S2/c1-22-20(23-12-11-16-5-7-17(21)8-6-16)24-15-18-9-10-19(28-18)29(26,27)25-13-3-2-4-14-25/h5-10H,2-4,11-15H2,1H3,(H2,22,23,24)
InChIKeyZFBWKFLGJGFUBO-UHFFFAOYSA-N
XLogP2.97
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

4-methyl-N-{5-[2-(thiophen-2-yl)ethyl]-1,4,5,6-tetrahydro-1,3,5-triazin-2-yl}benzenesulfonamide
CID 16459579
9-(Thiophene-2-sulfonyl)-N-{[4-(trifluoromethyl)phenyl]methyl}-1,4,9-triazaspiro[5.5]undec-4-EN-5-amine
CID 53120469
N-[(3-Fluorophenyl)methyl]-9-(thiophene-2-sulfonyl)-1,4,9-triazaspiro[5.5]undec-4-EN-5-amine
CID 53120480
N-[(1-benzylpiperidin-4-yl)methyl]-5-ethylthiophene-2-sulfonamide
CID 16887797
N-[(1-benzylpiperidin-4-yl)methyl]-5-methylthiophene-2-sulfonamide
CID 16887802
N-[1-(4-fluorophenyl)-2-methylpropyl]-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide
CID 24241625
N-[1-(2,4-difluorophenyl)ethyl]-4-(thiophen-2-ylsulfonylamino)piperidine-1-carboxamide
CID 42928262
N-(3,5-difluorobenzyl)-N-[9-(2-thienylsulfonyl)-1,4,9-triazaspiro[5.5]undec-4-en-5-yl]amine
CID 53120467
N-[(2-Fluorophenyl)methyl]-9-(thiophene-2-sulfonyl)-1,4,9-triazaspiro[5.5]undec-4-EN-5-amine
CID 53120479
3-Cyano-2-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methyl]-1-methyl-1-propylguanidine
CID 23600434
1-Cyano-3-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methyl]-2-methylguanidine
CID 23600435
1-Cyano-3-cyclohexyl-2-[[1-(4-fluorophenyl)sulfonyl-4-thiophen-2-ylpiperidin-4-yl]methyl]guanidine
CID 23600436

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine (CID 111228953) is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine is C/N=C(\NCCc1ccc(F)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)s1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The InChIKey is ZFBWKFLGJGFUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN4O2S2/c1-22-20(23-12-11-16-5-7-17(21)8-6-16)24-15-18-9-10-19(28-18)29(26,27)25-13-3-2-4-14-25/h5-10H,2-4,11-15H2,1H3,(H2,22,23,24).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine has a molecular weight of 438.59 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111228953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).