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

C20H30IN5S — CID 111808427

IUPAC2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCCc1nc(CN2CCC(C/N=C(\N)Nc3ccc(C)cc3)CC2)cs1.I
InChIInChI=1S/C20H29N5S.HI/c1-3-19-23-18(14-26-19)13-25-10-8-16(9-11-25)12-22-20(21)24-17-6-4-15(2)5-7-17;/h4-7,14,16H,3,8-13H2,1-2H3,(H3,21,22,24);1H
InChIKeyWOHVGWBLMVDBDK-UHFFFAOYSA-N
MW499.47 g/mol
LogP4.27
Rot. Bonds6

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

2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide (PubChem CID 111808427) has the molecular formula C20H30IN5S and a molecular weight of 499.47 g/mol. Its IUPAC name is 2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
PubChem CID111808427
Molecular FormulaC20H30IN5S
Molecular Weight499.47 g/mol
Exact Mass499.13
IUPAC Name2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
SMILESCCc1nc(CN2CCC(C/N=C(\N)Nc3ccc(C)cc3)CC2)cs1.I
InChIInChI=1S/C20H29N5S.HI/c1-3-19-23-18(14-26-19)13-25-10-8-16(9-11-25)12-22-20(21)24-17-6-4-15(2)5-7-17;/h4-7,14,16H,3,8-13H2,1-2H3,(H3,21,22,24);1H
InChIKeyWOHVGWBLMVDBDK-UHFFFAOYSA-N
XLogP4.27
TPSA66.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.47
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(3,4-dimethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine
CID 111808194
1-(2,6-diethylphenyl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111808189
N'-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide;hydroiodide
CID 111808437
2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine
CID 111808206
N'-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-4-(4-fluorophenyl)piperazine-1-carboximidamide
CID 111808438
2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111117688
1-ethyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-(2-methoxyethyl)guanidine
CID 111758516
1-ethyl-2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111761528
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111065625
2-[4-[[(3S)-3-hydroxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]-N-(4-methylphenyl)acetamide
CID 111496477
1-(3,5-dimethylphenyl)-2-[[1-[(4-methoxyphenyl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111084512
1-(3,4-dihydro-2H-chromen-4-yl)-2-[[1-[(2-methyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]guanidine;hydroiodide
CID 119147279

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide (CID 111808427) is 2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide is CCc1nc(CN2CCC(C/N=C(\N)Nc3ccc(C)cc3)CC2)cs1.I.
What is the InChIKey of 2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
The InChIKey is WOHVGWBLMVDBDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N5S.HI/c1-3-19-23-18(14-26-19)13-25-10-8-16(9-11-25)12-22-20(21)24-17-6-4-15(2)5-7-17;/h4-7,14,16H,3,8-13H2,1-2H3,(H3,21,22,24);1H.
What are the key properties of 2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide?
2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide has a molecular weight of 499.47 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperidin-4-yl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111808427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).