2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

C17H26IN5OS — CID 111525147

IUPAC2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCn1c(C)cccc1=O)NCc1ncc(C)s1.I
InChIInChI=1S/C17H25N5OS.HI/c1-13-7-6-8-16(23)22(13)10-5-4-9-19-17(18-3)21-12-15-20-11-14(2)24-15;/h6-8,11H,4-5,9-10,12H2,1-3H3,(H2,18,19,21);1H
InChIKeyKNBBSRJZMIQASI-UHFFFAOYSA-N
MW475.40 g/mol
LogP2.69
Rot. Bonds7

About 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide

2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 111525147) has the molecular formula C17H26IN5OS and a molecular weight of 475.40 g/mol. Its IUPAC name is 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
PubChem CID111525147
Molecular FormulaC17H26IN5OS
Molecular Weight475.40 g/mol
Exact Mass475.09
IUPAC Name2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCn1c(C)cccc1=O)NCc1ncc(C)s1.I
InChIInChI=1S/C17H25N5OS.HI/c1-13-7-6-8-16(23)22(13)10-5-4-9-19-17(18-3)21-12-15-20-11-14(2)24-15;/h6-8,11H,4-5,9-10,12H2,1-3H3,(H2,18,19,21);1H
InChIKeyKNBBSRJZMIQASI-UHFFFAOYSA-N
XLogP2.69
TPSA71.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.40
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-chlorophenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111174557
1-[(4-fluorophenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111233133
1-(cyclopropylmethyl)-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111870068
1-tert-butyl-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 110966123
1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine
CID 111266631
2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111587178
2-methyl-1-[4-(4-methylpiperazin-1-yl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
CID 111524954
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-(4-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111523695
1-[(3-methoxyphenyl)methyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111251332
1-[3-(cyclopropylmethoxy)propyl]-2-methyl-3-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111390870
1-[4-(3,5-dimethylpiperidin-1-yl)butyl]-2-methyl-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111523238
N-[3-[[N'-methyl-N-[(5-methyl-1,3-thiazol-2-yl)methyl]carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111524781

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide (CID 111525147) is 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is C/N=C(/NCCCCn1c(C)cccc1=O)NCc1ncc(C)s1.I.
What is the InChIKey of 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
The InChIKey is KNBBSRJZMIQASI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS.HI/c1-13-7-6-8-16(23)22(13)10-5-4-9-19-17(18-3)21-12-15-20-11-14(2)24-15;/h6-8,11H,4-5,9-10,12H2,1-3H3,(H2,18,19,21);1H.
What are the key properties of 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 475.40 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-(2-methyl-6-oxo-1-pyridinyl)butyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111525147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).