1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide

C14H24IN5OS — CID 119160705

IUPAC1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)s1)NC1CCC(=O)N(C)C1.I
InChIInChI=1S/C14H23N5OS.HI/c1-9-10(2)21-12(17-9)7-16-14(15-3)18-11-5-6-13(20)19(4)8-11;/h11H,5-8H2,1-4H3,(H2,15,16,18);1H
InChIKeyZMRVLBBWFNVITJ-UHFFFAOYSA-N
MW437.35 g/mol
LogP1.66
Rot. Bonds3

About 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide

1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide (PubChem CID 119160705) has the molecular formula C14H24IN5OS and a molecular weight of 437.35 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
PubChem CID119160705
Molecular FormulaC14H24IN5OS
Molecular Weight437.35 g/mol
Exact Mass437.07
IUPAC Name1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
SMILESC/N=C(\NCc1nc(C)c(C)s1)NC1CCC(=O)N(C)C1.I
InChIInChI=1S/C14H23N5OS.HI/c1-9-10(2)21-12(17-9)7-16-14(15-3)18-11-5-6-13(20)19(4)8-11;/h11H,5-8H2,1-4H3,(H2,15,16,18);1H
InChIKeyZMRVLBBWFNVITJ-UHFFFAOYSA-N
XLogP1.66
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 51.66
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-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 111774239
ethyl 4-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate
CID 111775194
N-cyclopropyl-2-[[N-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 119163184
2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine;hydroiodide
CID 119159781
1-[2-(4-tert-butyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 119156291
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111776933
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 111776879
1-[(3-hydroxythiolan-3-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine
CID 119162414
1-[1-(3,5-dimethoxyphenyl)piperidin-4-yl]-3-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 109388639
2-methyl-1-[(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)methyl]-3-(3-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-6-yl)guanidine
CID 119159782
1-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119160681
1-[[1-(cyclohexylmethyl)pyrrolidin-2-yl]methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119158570

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The IUPAC name of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide (CID 119160705) is 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide is C/N=C(\NCc1nc(C)c(C)s1)NC1CCC(=O)N(C)C1.I.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
The InChIKey is ZMRVLBBWFNVITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS.HI/c1-9-10(2)21-12(17-9)7-16-14(15-3)18-11-5-6-13(20)19(4)8-11;/h11H,5-8H2,1-4H3,(H2,15,16,18);1H.
What are the key properties of 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide?
1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide has a molecular weight of 437.35 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 119160705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).