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

C20H23N5O3S — CID 10811685

IUPACN-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-3-yl]methyl]acetamide
SMILESCOc1ccccc1CC/N=C(\N)Nc1nc(-c2cc(CNC(C)=O)co2)cs1
InChIInChI=1S/C20H23N5O3S/c1-13(26)23-10-14-9-18(28-11-14)16-12-29-20(24-16)25-19(21)22-8-7-15-5-3-4-6-17(15)27-2/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,23,26)(H3,21,22,24,25)
InChIKeyVRIKYSAPUUETJC-UHFFFAOYSA-N
MW413.50 g/mol
LogP3.02
Rot. Bonds8

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

N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-3-yl]methyl]acetamide (PubChem CID 10811685) has the molecular formula C20H23N5O3S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-3-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-3-yl]methyl]acetamide
PubChem CID10811685
Molecular FormulaC20H23N5O3S
Molecular Weight413.50 g/mol
Exact Mass413.15
IUPAC NameN-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-3-yl]methyl]acetamide
SMILESCOc1ccccc1CC/N=C(\N)Nc1nc(-c2cc(CNC(C)=O)co2)cs1
InChIInChI=1S/C20H23N5O3S/c1-13(26)23-10-14-9-18(28-11-14)16-12-29-20(24-16)25-19(21)22-8-7-15-5-3-4-6-17(15)27-2/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,23,26)(H3,21,22,24,25)
InChIKeyVRIKYSAPUUETJC-UHFFFAOYSA-N
XLogP3.02
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 ≤ 53.02
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-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-3-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-3-yl]methyl]acetamide (CID 10811685) is N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-3-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-3-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-3-yl]methyl]acetamide is COc1ccccc1CC/N=C(\N)Nc1nc(-c2cc(CNC(C)=O)co2)cs1.
What is the InChIKey of N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-3-yl]methyl]acetamide?
The InChIKey is VRIKYSAPUUETJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3S/c1-13(26)23-10-14-9-18(28-11-14)16-12-29-20(24-16)25-19(21)22-8-7-15-5-3-4-6-17(15)27-2/h3-6,9,11-12H,7-8,10H2,1-2H3,(H,23,26)(H3,21,22,24,25).
What are the key properties of N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-3-yl]methyl]acetamide?
N-[[5-[2-[[N'-[2-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-3-yl]methyl]acetamide has a molecular weight of 413.50 g/mol, XLogP of 3.02, 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-(2-methoxyphenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-3-yl]methyl]acetamide is sourced from PubChem (CID 10811685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).