2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C23H30IN5OS — CID 111553710

IUPAC2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NCC1CCN(Cc2cccs2)CC1.I
InChIInChI=1S/C23H29N5OS.HI/c1-24-23(26-15-20-17-29-22(27-20)19-6-3-2-4-7-19)25-14-18-9-11-28(12-10-18)16-21-8-5-13-30-21;/h2-8,13,17-18H,9-12,14-16H2,1H3,(H2,24,25,26);1H
InChIKeyGTXIXBMJRBGSHF-UHFFFAOYSA-N
MW551.50 g/mol
LogP4.60
Rot. Bonds7

About 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide

2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111553710) has the molecular formula C23H30IN5OS and a molecular weight of 551.50 g/mol. Its IUPAC name is 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111553710
Molecular FormulaC23H30IN5OS
Molecular Weight551.50 g/mol
Exact Mass551.12
IUPAC Name2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1coc(-c2ccccc2)n1)NCC1CCN(Cc2cccs2)CC1.I
InChIInChI=1S/C23H29N5OS.HI/c1-24-23(26-15-20-17-29-22(27-20)19-6-3-2-4-7-19)25-14-18-9-11-28(12-10-18)16-21-8-5-13-30-21;/h2-8,13,17-18H,9-12,14-16H2,1H3,(H2,24,25,26);1H
InChIKeyGTXIXBMJRBGSHF-UHFFFAOYSA-N
XLogP4.60
TPSA65.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.50
LogP ≤ 54.60
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

2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111552389
2-methyl-1-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111851644
1-[(2-chlorophenyl)methyl]-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111174765
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111892674
1-[(1,4-dimethylpiperazin-2-yl)methyl]-2-methyl-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111981239
2-methyl-1-(2-methylsulfanylethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111344586
2-methyl-1-[[2-(morpholin-4-ylmethyl)phenyl]methyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111552737
1-butyl-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111150815
2-methyl-1-propan-2-yl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111125522
2-methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine
CID 111553707
2-methyl-1-(oxolan-2-ylmethyl)-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine
CID 111138245
1-(3-butoxypropyl)-2-methyl-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111240706

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111553710) is 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is C/N=C(\NCc1coc(-c2ccccc2)n1)NCC1CCN(Cc2cccs2)CC1.I.
What is the InChIKey of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is GTXIXBMJRBGSHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS.HI/c1-24-23(26-15-20-17-29-22(27-20)19-6-3-2-4-7-19)25-14-18-9-11-28(12-10-18)16-21-8-5-13-30-21;/h2-8,13,17-18H,9-12,14-16H2,1H3,(H2,24,25,26);1H.
What are the key properties of 2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
2-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 551.50 g/mol, XLogP of 4.60, 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-phenyl-1,3-oxazol-4-yl)methyl]-3-[[1-(thiophen-2-ylmethyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111553710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).