2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

C23H34IN5OS — CID 111983136

IUPAC2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N\C)NCC1CCN(Cc2csc(C)n2)CC1.I
InChIInChI=1S/C23H33N5OS.HI/c1-4-13-29-22-8-6-5-7-20(22)15-26-23(24-3)25-14-19-9-11-28(12-10-19)16-21-17-30-18(2)27-21;/h4-8,17,19H,1,9-16H2,2-3H3,(H2,24,25,26);1H
InChIKeyBAMLOIUKSAQFFY-UHFFFAOYSA-N
MW555.53 g/mol
LogP4.21
Rot. Bonds9

About 2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide

2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111983136) has the molecular formula C23H34IN5OS and a molecular weight of 555.53 g/mol. Its IUPAC name is 2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111983136
Molecular FormulaC23H34IN5OS
Molecular Weight555.53 g/mol
Exact Mass555.15
IUPAC Name2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
SMILESC=CCOc1ccccc1CN/C(=N\C)NCC1CCN(Cc2csc(C)n2)CC1.I
InChIInChI=1S/C23H33N5OS.HI/c1-4-13-29-22-8-6-5-7-20(22)15-26-23(24-3)25-14-19-9-11-28(12-10-19)16-21-17-30-18(2)27-21;/h4-8,17,19H,1,9-16H2,2-3H3,(H2,24,25,26);1H
InChIKeyBAMLOIUKSAQFFY-UHFFFAOYSA-N
XLogP4.21
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.53
LogP ≤ 54.21
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(2-methoxyphenyl)methyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111763127
2-methyl-1-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111555719
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982544
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111766947
1-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine
CID 111982545
1-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111766867
2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-prop-2-ynylguanidine;hydroiodide
CID 119159981
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111764210
1-[2-(4-methoxyphenoxy)ethyl]-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111768989
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-methyl-3-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111764766
2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111762182
1-[[1-(2-methoxyphenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556475

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide (CID 111983136) is 2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is C=CCOc1ccccc1CN/C(=N\C)NCC1CCN(Cc2csc(C)n2)CC1.I.
What is the InChIKey of 2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is BAMLOIUKSAQFFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5OS.HI/c1-4-13-29-22-8-6-5-7-20(22)15-26-23(24-3)25-14-19-9-11-28(12-10-19)16-21-17-30-18(2)27-21;/h4-8,17,19H,1,9-16H2,2-3H3,(H2,24,25,26);1H.
What are the key properties of 2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide?
2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 555.53 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111983136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).