N-[[5-[2-[[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide

C20H23N5O3S — CID 10341667

IUPACN-[[5-[2-[[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
SMILESCCOc1ccccc1C/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1
InChIInChI=1S/C20H23N5O3S/c1-3-27-17-7-5-4-6-14(17)10-23-19(21)25-20-24-16(12-29-20)18-9-8-15(28-18)11-22-13(2)26/h4-9,12H,3,10-11H2,1-2H3,(H,22,26)(H3,21,23,24,25)
InChIKeyCGMDGCZTCFJCNC-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.36
Rot. Bonds8

About N-[[5-[2-[[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide

N-[[5-[2-[[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide (PubChem CID 10341667) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[[5-[2-[[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[2-[[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
PubChem CID10341667
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC NameN-[[5-[2-[[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
SMILESCCOc1ccccc1C/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1
InChIInChI=1S/C20H23N5O3S/c1-3-27-17-7-5-4-6-14(17)10-23-19(21)25-20-24-16(12-29-20)18-9-8-15(28-18)11-22-13(2)26/h4-9,12H,3,10-11H2,1-2H3,(H,22,26)(H3,21,23,24,25)
InChIKeyCGMDGCZTCFJCNC-UHFFFAOYSA-N
XLogP3.36
TPSA114.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-[[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide (CID 10341667) is N-[[5-[2-[[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[2-[[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-[[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide is CCOc1ccccc1C/N=C(\N)Nc1nc(-c2ccc(CNC(C)=O)o2)cs1.
What is the InChIKey of N-[[5-[2-[[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
The InChIKey is CGMDGCZTCFJCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-3-27-17-7-5-4-6-14(17)10-23-19(21)25-20-24-16(12-29-20)18-9-8-15(28-18)11-22-13(2)26/h4-9,12H,3,10-11H2,1-2H3,(H,22,26)(H3,21,23,24,25).
What are the key properties of N-[[5-[2-[[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
N-[[5-[2-[[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide has a molecular weight of 413.50 g/mol, XLogP of 3.36, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[[N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide is sourced from PubChem (CID 10341667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).