N-[4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide

C20H23N5O2S — CID 111535136

IUPACN-[4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESCCc1cnc(CN/C(=N\C)NCc2ccc(NC(=O)c3ccco3)cc2)s1
InChIInChI=1S/C20H23N5O2S/c1-3-16-12-22-18(28-16)13-24-20(21-2)23-11-14-6-8-15(9-7-14)25-19(26)17-5-4-10-27-17/h4-10,12H,3,11,13H2,1-2H3,(H,25,26)(H2,21,23,24)
InChIKeyFGCHEMCIEPUPSS-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.42
Rot. Bonds7

About N-[4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide

N-[4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide (PubChem CID 111535136) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
PubChem CID111535136
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC NameN-[4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
SMILESCCc1cnc(CN/C(=N\C)NCc2ccc(NC(=O)c3ccco3)cc2)s1
InChIInChI=1S/C20H23N5O2S/c1-3-16-12-22-18(28-16)13-24-20(21-2)23-11-14-6-8-15(9-7-14)25-19(26)17-5-4-10-27-17/h4-10,12H,3,11,13H2,1-2H3,(H,25,26)(H2,21,23,24)
InChIKeyFGCHEMCIEPUPSS-UHFFFAOYSA-N
XLogP3.42
TPSA91.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111534178
N-[4-[[[N-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 111532303
N-[4-[[[N'-methyl-N-(2-pyridin-2-ylethyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111191502
1-[[4-(dimethylamino)phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine
CID 111534442
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine
CID 111536063
N-[4-[[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111692939
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methyl-3-[(4-phenylmethoxyphenyl)methyl]guanidine;hydroiodide
CID 111536062
N-[4-[[[N-[2-(4-chlorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111196246
N-[4-[[[N-[(2,4-dimethylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 111938377
1-[[3-[(dimethylamino)methyl]phenyl]methyl]-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111534917
N-[4-[[[N'-methyl-N-(2-phenylpropyl)carbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111342994
N-[4-[[[N-[(2-methoxyphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide;hydroiodide
CID 111215746

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide (CID 111535136) is N-[4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide is CCc1cnc(CN/C(=N\C)NCc2ccc(NC(=O)c3ccco3)cc2)s1.
What is the InChIKey of N-[4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
The InChIKey is FGCHEMCIEPUPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-3-16-12-22-18(28-16)13-24-20(21-2)23-11-14-6-8-15(9-7-14)25-19(26)17-5-4-10-27-17/h4-10,12H,3,11,13H2,1-2H3,(H,25,26)(H2,21,23,24).
What are the key properties of N-[4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide?
N-[4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide has a molecular weight of 397.50 g/mol, XLogP of 3.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]furan-2-carboxamide is sourced from PubChem (CID 111535136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).