2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine

C22H32N4O2S2 — CID 111323394

IUPAC2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(C)(=O)=O)cc1)NCC(c1cccs1)N1CCC(C)CC1
InChIInChI=1S/C22H32N4O2S2/c1-17-10-12-26(13-11-17)20(21-5-4-14-29-21)16-25-22(23-2)24-15-18-6-8-19(9-7-18)30(3,27)28/h4-9,14,17,20H,10-13,15-16H2,1-3H3,(H2,23,24,25)
InChIKeyMKMSVPIUPPVVLI-UHFFFAOYSA-N
MW448.66 g/mol
LogP3.29
Rot. Bonds7

About 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine

2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine (PubChem CID 111323394) has the molecular formula C22H32N4O2S2 and a molecular weight of 448.66 g/mol. Its IUPAC name is 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
PubChem CID111323394
Molecular FormulaC22H32N4O2S2
Molecular Weight448.66 g/mol
Exact Mass448.20
IUPAC Name2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(C)(=O)=O)cc1)NCC(c1cccs1)N1CCC(C)CC1
InChIInChI=1S/C22H32N4O2S2/c1-17-10-12-26(13-11-17)20(21-5-4-14-29-21)16-25-22(23-2)24-15-18-6-8-19(9-7-18)30(3,27)28/h4-9,14,17,20H,10-13,15-16H2,1-3H3,(H2,23,24,25)
InChIKeyMKMSVPIUPPVVLI-UHFFFAOYSA-N
XLogP3.29
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.66
LogP ≤ 53.29
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

N,N-dimethyl-4-[[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111323441
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(thiophen-2-ylmethyl)guanidine
CID 111257937
2-methyl-1-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111012424
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111635027
1-(cyclopropylmethyl)-2-methyl-3-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine;hydroiodide
CID 111323223
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-prop-2-ynylguanidine
CID 111323372
2-methyl-N-[2-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]propanamide
CID 111323370
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110969967
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-propan-2-ylguanidine;hydroiodide
CID 111125886
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-(1H-pyrazol-5-ylmethyl)guanidine
CID 111323216
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111011516
N,N-dimethyl-3-[[N'-methyl-N-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]propanamide
CID 111323396

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine (CID 111323394) is 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine is C/N=C(/NCc1ccc(S(C)(=O)=O)cc1)NCC(c1cccs1)N1CCC(C)CC1.
What is the InChIKey of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine?
The InChIKey is MKMSVPIUPPVVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S2/c1-17-10-12-26(13-11-17)20(21-5-4-14-29-21)16-25-22(23-2)24-15-18-6-8-19(9-7-18)30(3,27)28/h4-9,14,17,20H,10-13,15-16H2,1-3H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine?
2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine has a molecular weight of 448.66 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(4-methylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 111323394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).