N-[3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide

C17H25N5O2S — CID 109420776

IUPACN-[3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
SMILESC/N=C(/NCCCNC(=O)c1occc1C)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H25N5O2S/c1-12-6-9-24-15(12)16(23)19-7-5-8-20-17(18-3)22(4)10-14-11-25-13(2)21-14/h6,9,11H,5,7-8,10H2,1-4H3,(H,18,20)(H,19,23)
InChIKeyLIRGQGOYZKKJNC-UHFFFAOYSA-N
MW363.49 g/mol
LogP2.18
Rot. Bonds7

About N-[3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide

N-[3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide (PubChem CID 109420776) has the molecular formula C17H25N5O2S and a molecular weight of 363.49 g/mol. Its IUPAC name is N-[3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide.

Molecular Properties

Compound NameN-[3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
PubChem CID109420776
Molecular FormulaC17H25N5O2S
Molecular Weight363.49 g/mol
Exact Mass363.17
IUPAC NameN-[3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide
SMILESC/N=C(/NCCCNC(=O)c1occc1C)N(C)Cc1csc(C)n1
InChIInChI=1S/C17H25N5O2S/c1-12-6-9-24-15(12)16(23)19-7-5-8-20-17(18-3)22(4)10-14-11-25-13(2)21-14/h6,9,11H,5,7-8,10H2,1-4H3,(H,18,20)(H,19,23)
InChIKeyLIRGQGOYZKKJNC-UHFFFAOYSA-N
XLogP2.18
TPSA82.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 52.18
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'}

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Related Compounds

N-[3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide;hydroiodide
CID 109420775
3-[3-(methanesulfonamido)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425091
3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422858
3-(5-methoxypentyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424610
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2-fluorobenzamide
CID 109422706
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 109420958
N-[2-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 109421671
1,2-dimethyl-3-[3-(2-methylphenoxy)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423882
1,2-dimethyl-3-(5-methylhexyl)-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420791
3-(3-cyclopropylpropyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109421453
3-[3-(4-methoxyphenoxy)propyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424644
3-(2-ethylsulfonylethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420918

Frequently Asked Questions

What is the IUPAC name of N-[3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide?
The IUPAC name of N-[3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide (CID 109420776) is N-[3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide.
What is the SMILES notation for N-[3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide?
The canonical SMILES for N-[3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide is C/N=C(/NCCCNC(=O)c1occc1C)N(C)Cc1csc(C)n1.
What is the InChIKey of N-[3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide?
The InChIKey is LIRGQGOYZKKJNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O2S/c1-12-6-9-24-15(12)16(23)19-7-5-8-20-17(18-3)22(4)10-14-11-25-13(2)21-14/h6,9,11H,5,7-8,10H2,1-4H3,(H,18,20)(H,19,23).
What are the key properties of N-[3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide?
N-[3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide has a molecular weight of 363.49 g/mol, XLogP of 2.18, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[N,N'-dimethyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]carbamimidoyl]amino]propyl]-3-methylfuran-2-carboxamide is sourced from PubChem (CID 109420776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).