1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C14H24IN5OS — CID 119139825

IUPAC1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N/C)NCC(=O)N2CCCC2)s1.I
InChIInChI=1S/C14H23N5OS.HI/c1-3-11-8-16-12(21-11)9-17-14(15-2)18-10-13(20)19-6-4-5-7-19;/h8H,3-7,9-10H2,1-2H3,(H2,15,17,18);1H
InChIKeyVNDVHIDPNWVTMM-UHFFFAOYSA-N
MW437.35 g/mol
LogP1.61
Rot. Bonds5

About 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 119139825) has the molecular formula C14H24IN5OS and a molecular weight of 437.35 g/mol. Its IUPAC name is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
PubChem CID119139825
Molecular FormulaC14H24IN5OS
Molecular Weight437.35 g/mol
Exact Mass437.07
IUPAC Name1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESCCc1cnc(CN/C(=N/C)NCC(=O)N2CCCC2)s1.I
InChIInChI=1S/C14H23N5OS.HI/c1-3-11-8-16-12(21-11)9-17-14(15-2)18-10-13(20)19-6-4-5-7-19;/h8H,3-7,9-10H2,1-2H3,(H2,15,17,18);1H
InChIKeyVNDVHIDPNWVTMM-UHFFFAOYSA-N
XLogP1.61
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.35
LogP ≤ 51.61
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-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111534353
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(3-methyl-2-pyrrolidin-1-ylbutyl)guanidine
CID 111534806
N-[(5-ethyl-1,3-thiazol-2-yl)methyl]azepane-1-carboxamide
CID 71867664
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111512881
1-cyclopentyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111495651
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534222
1-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methyl-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine
CID 111533403
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111513675
2-[4-[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]piperazin-1-yl]-N-propan-2-ylacetamide;hydroiodide
CID 111517553
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine;hydroiodide
CID 111533926
1-[2-(cyclohexen-1-yl)ethyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111512457
1-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)-2-oxoethyl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111533162

Frequently Asked Questions

What is the IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 119139825) is 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is CCc1cnc(CN/C(=N/C)NCC(=O)N2CCCC2)s1.I.
What is the InChIKey of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is VNDVHIDPNWVTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5OS.HI/c1-3-11-8-16-12(21-11)9-17-14(15-2)18-10-13(20)19-6-4-5-7-19;/h8H,3-7,9-10H2,1-2H3,(H2,15,17,18);1H.
What are the key properties of 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 437.35 g/mol, XLogP of 1.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 119139825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).