1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine

C18H33N5O2S2 — CID 111323642

IUPAC1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1cccs1)N1CCC(C)CC1)NCCNS(C)(=O)=O
InChIInChI=1S/C18H33N5O2S2/c1-4-19-18(20-9-10-22-27(3,24)25)21-14-16(17-6-5-13-26-17)23-11-7-15(2)8-12-23/h5-6,13,15-16,22H,4,7-12,14H2,1-3H3,(H2,19,20,21)
InChIKeyUBLLPJLBXABCPB-UHFFFAOYSA-N
MW415.63 g/mol
LogP1.63
Rot. Bonds9

About 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine

1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine (PubChem CID 111323642) has the molecular formula C18H33N5O2S2 and a molecular weight of 415.63 g/mol. Its IUPAC name is 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
PubChem CID111323642
Molecular FormulaC18H33N5O2S2
Molecular Weight415.63 g/mol
Exact Mass415.21
IUPAC Name1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1cccs1)N1CCC(C)CC1)NCCNS(C)(=O)=O
InChIInChI=1S/C18H33N5O2S2/c1-4-19-18(20-9-10-22-27(3,24)25)21-14-16(17-6-5-13-26-17)23-11-7-15(2)8-12-23/h5-6,13,15-16,22H,4,7-12,14H2,1-3H3,(H2,19,20,21)
InChIKeyUBLLPJLBXABCPB-UHFFFAOYSA-N
XLogP1.63
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.63
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[[N-ethyl-N'-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111323200
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011911
1-ethyl-3-[2-(ethylsulfonylamino)ethyl]-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 111011881
1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111323466
1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111323502
N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111011780
1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667792
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine
CID 111515885
1,3-diethyl-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine
CID 110924782
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(2-sulfamoylethyl)guanidine
CID 111284759
2-cyclopentyl-N-[2-[[N-ethyl-N'-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111012300
1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
CID 111648507

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine (CID 111323642) is 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine is CCN/C(=N\CC(c1cccs1)N1CCC(C)CC1)NCCNS(C)(=O)=O.
What is the InChIKey of 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine?
The InChIKey is UBLLPJLBXABCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N5O2S2/c1-4-19-18(20-9-10-22-27(3,24)25)21-14-16(17-6-5-13-26-17)23-11-7-15(2)8-12-23/h5-6,13,15-16,22H,4,7-12,14H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine?
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine has a molecular weight of 415.63 g/mol, XLogP of 1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]guanidine is sourced from PubChem (CID 111323642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).