2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C19H28IN5O2S2 — CID 111191465

IUPAC2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccn1)NCc1ccc(S(=O)(=O)N2CCCCC2)s1.I
InChIInChI=1S/C19H27N5O2S2.HI/c1-20-19(22-12-10-16-7-3-4-11-21-16)23-15-17-8-9-18(27-17)28(25,26)24-13-5-2-6-14-24;/h3-4,7-9,11H,2,5-6,10,12-15H2,1H3,(H2,20,22,23);1H
InChIKeyBEQZQIDBNHDEON-UHFFFAOYSA-N
MW549.50 g/mol
LogP2.84
Rot. Bonds7

About 2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111191465) has the molecular formula C19H28IN5O2S2 and a molecular weight of 549.50 g/mol. Its IUPAC name is 2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111191465
Molecular FormulaC19H28IN5O2S2
Molecular Weight549.50 g/mol
Exact Mass549.07
IUPAC Name2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccn1)NCc1ccc(S(=O)(=O)N2CCCCC2)s1.I
InChIInChI=1S/C19H27N5O2S2.HI/c1-20-19(22-12-10-16-7-3-4-11-21-16)23-15-17-8-9-18(27-17)28(25,26)24-13-5-2-6-14-24;/h3-4,7-9,11H,2,5-6,10,12-15H2,1H3,(H2,20,22,23);1H
InChIKeyBEQZQIDBNHDEON-UHFFFAOYSA-N
XLogP2.84
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.50
LogP ≤ 52.84
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111228953
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111522545
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191273
1-(cyclopropylmethyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111867815
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968025
2-methyl-1-[(1-phenylcyclopropyl)methyl]-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111857284
1-(2-methoxy-2-methylpropyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111606295
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 109468961
1-butan-2-yl-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 110944016
2-methyl-1-[(5-morpholin-4-ylsulfonylthiophen-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111228132
2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111793196
1-(3-ethoxy-4-methylpentyl)-2-methyl-3-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]guanidine
CID 111717546

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111191465) is 2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is C/N=C(\NCCc1ccccn1)NCc1ccc(S(=O)(=O)N2CCCCC2)s1.I.
What is the InChIKey of 2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is BEQZQIDBNHDEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O2S2.HI/c1-20-19(22-12-10-16-7-3-4-11-21-16)23-15-17-8-9-18(27-17)28(25,26)24-13-5-2-6-14-24;/h3-4,7-9,11H,2,5-6,10,12-15H2,1H3,(H2,20,22,23);1H.
What are the key properties of 2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 549.50 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111191465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).