1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine

C17H30N4O3S2 — CID 111606295

IUPAC1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N2CCCCC2)s1)NCC(C)(C)OC
InChIInChI=1S/C17H30N4O3S2/c1-17(2,24-4)13-20-16(18-3)19-12-14-8-9-15(25-14)26(22,23)21-10-6-5-7-11-21/h8-9H,5-7,10-13H2,1-4H3,(H2,18,19,20)
InChIKeyPLLRJPWCJGQICP-UHFFFAOYSA-N
MW402.59 g/mol
LogP2.01
Rot. Bonds7

About 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine

1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine (PubChem CID 111606295) has the molecular formula C17H30N4O3S2 and a molecular weight of 402.59 g/mol. Its IUPAC name is 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
PubChem CID111606295
Molecular FormulaC17H30N4O3S2
Molecular Weight402.59 g/mol
Exact Mass402.18
IUPAC Name1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
SMILESC/N=C(/NCc1ccc(S(=O)(=O)N2CCCCC2)s1)NCC(C)(C)OC
InChIInChI=1S/C17H30N4O3S2/c1-17(2,24-4)13-20-16(18-3)19-12-14-8-9-15(25-14)26(22,23)21-10-6-5-7-11-21/h8-9H,5-7,10-13H2,1-4H3,(H2,18,19,20)
InChIKeyPLLRJPWCJGQICP-UHFFFAOYSA-N
XLogP2.01
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.59
LogP ≤ 52.01
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-(cyclopropylmethyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111867815
1-[[5-(dimethylsulfamoyl)thiophen-2-yl]methyl]-3-(2-methoxy-2-methylpropyl)-2-methylguanidine
CID 111607007
1-butan-2-yl-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 110944016
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111228953
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 109468961
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111522545
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111857284
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111717546
2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191465
2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111228132
N',3,3-trimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]pyrrolidine-1-carboximidamide
CID 111738700
N',3-dimethyl-N-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]piperidine-1-carboximidamide
CID 111145532

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The IUPAC name of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine (CID 111606295) is 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine.
What is the SMILES notation for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The canonical SMILES for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine is C/N=C(/NCc1ccc(S(=O)(=O)N2CCCCC2)s1)NCC(C)(C)OC.
What is the InChIKey of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
The InChIKey is PLLRJPWCJGQICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O3S2/c1-17(2,24-4)13-20-16(18-3)19-12-14-8-9-15(25-14)26(22,23)21-10-6-5-7-11-21/h8-9H,5-7,10-13H2,1-4H3,(H2,18,19,20).
What are the key properties of 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine?
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine has a molecular weight of 402.59 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine is sourced from PubChem (CID 111606295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).