1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-2-methylguanidine

C16H25N5O3S2 — CID 109431625

IUPAC1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-2-methylguanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1cc(C)sc1C)NCc1nc(C)c(C)o1
InChIInChI=1S/C16H25N5O3S2/c1-10-8-14(13(4)25-10)26(22,23)20-7-6-18-16(17-5)19-9-15-21-11(2)12(3)24-15/h8,20H,6-7,9H2,1-5H3,(H2,17,18,19)
InChIKeyAIDWFNCVYHDXBK-UHFFFAOYSA-N
MW399.54 g/mol
LogP1.61
Rot. Bonds7

About 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-2-methylguanidine

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-2-methylguanidine (PubChem CID 109431625) has the molecular formula C16H25N5O3S2 and a molecular weight of 399.54 g/mol. Its IUPAC name is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-2-methylguanidine
PubChem CID109431625
Molecular FormulaC16H25N5O3S2
Molecular Weight399.54 g/mol
Exact Mass399.14
IUPAC Name1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-2-methylguanidine
SMILESC/N=C(/NCCNS(=O)(=O)c1cc(C)sc1C)NCc1nc(C)c(C)o1
InChIInChI=1S/C16H25N5O3S2/c1-10-8-14(13(4)25-10)26(22,23)20-7-6-18-16(17-5)19-9-15-21-11(2)12(3)24-15/h8,20H,6-7,9H2,1-5H3,(H2,17,18,19)
InChIKeyAIDWFNCVYHDXBK-UHFFFAOYSA-N
XLogP1.61
TPSA108.62 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.54
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(ethylsulfonylamino)ethyl]-2-methylguanidine;hydroiodide
CID 109429656
1-[2-(benzenesulfonyl)ethyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109430789
N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 109428440
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-propylguanidine
CID 111226767
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-(2-fluorophenyl)sulfonylethyl]-2-methylguanidine;hydroiodide
CID 111578472
N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 109431273
1-[(5-bromothiophen-2-yl)methyl]-3-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methylguanidine
CID 109430767
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111344983
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-(3-fluoropropyl)-2-methylguanidine
CID 109428279
4-chloro-N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide
CID 109430727
4-chloro-N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 109430726
N-[2-[[N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 109430166

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-2-methylguanidine?
The IUPAC name of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-2-methylguanidine (CID 109431625) is 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-2-methylguanidine.
What is the SMILES notation for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-2-methylguanidine?
The canonical SMILES for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-2-methylguanidine is C/N=C(/NCCNS(=O)(=O)c1cc(C)sc1C)NCc1nc(C)c(C)o1.
What is the InChIKey of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-2-methylguanidine?
The InChIKey is AIDWFNCVYHDXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3S2/c1-10-8-14(13(4)25-10)26(22,23)20-7-6-18-16(17-5)19-9-15-21-11(2)12(3)24-15/h8,20H,6-7,9H2,1-5H3,(H2,17,18,19).
What are the key properties of 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-2-methylguanidine?
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-2-methylguanidine has a molecular weight of 399.54 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[2-[(2,5-dimethylthiophen-3-yl)sulfonylamino]ethyl]-2-methylguanidine is sourced from PubChem (CID 109431625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).