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

C21H24N6O3S — CID 10575112

IUPACN-[[5-[2-[[N'-[2-(2-acetamidophenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2csc(N/C(N)=N/CCc3ccccc3NC(C)=O)n2)o1
InChIInChI=1S/C21H24N6O3S/c1-13(28)24-11-16-7-8-19(30-16)18-12-31-21(26-18)27-20(22)23-10-9-15-5-3-4-6-17(15)25-14(2)29/h3-8,12H,9-11H2,1-2H3,(H,24,28)(H,25,29)(H3,22,23,26,27)
InChIKeyMRSHJFIKDRGPSC-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.97
Rot. Bonds8

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

N-[[5-[2-[[N'-[2-(2-acetamidophenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide (PubChem CID 10575112) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[[5-[2-[[N'-[2-(2-acetamidophenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[2-[[N'-[2-(2-acetamidophenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
PubChem CID10575112
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC NameN-[[5-[2-[[N'-[2-(2-acetamidophenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2csc(N/C(N)=N/CCc3ccccc3NC(C)=O)n2)o1
InChIInChI=1S/C21H24N6O3S/c1-13(28)24-11-16-7-8-19(30-16)18-12-31-21(26-18)27-20(22)23-10-9-15-5-3-4-6-17(15)25-14(2)29/h3-8,12H,9-11H2,1-2H3,(H,24,28)(H,25,29)(H3,22,23,26,27)
InChIKeyMRSHJFIKDRGPSC-UHFFFAOYSA-N
XLogP2.97
TPSA134.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.97
H-Bond Donors ≤ 54
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-acetamidophenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-[[N'-[2-(2-acetamidophenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide (CID 10575112) is N-[[5-[2-[[N'-[2-(2-acetamidophenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[2-[[N'-[2-(2-acetamidophenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-[[N'-[2-(2-acetamidophenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide is CC(=O)NCc1ccc(-c2csc(N/C(N)=N/CCc3ccccc3NC(C)=O)n2)o1.
What is the InChIKey of N-[[5-[2-[[N'-[2-(2-acetamidophenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
The InChIKey is MRSHJFIKDRGPSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-13(28)24-11-16-7-8-19(30-16)18-12-31-21(26-18)27-20(22)23-10-9-15-5-3-4-6-17(15)25-14(2)29/h3-8,12H,9-11H2,1-2H3,(H,24,28)(H,25,29)(H3,22,23,26,27).
What are the key properties of N-[[5-[2-[[N'-[2-(2-acetamidophenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
N-[[5-[2-[[N'-[2-(2-acetamidophenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide has a molecular weight of 440.53 g/mol, XLogP of 2.97, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[[N'-[2-(2-acetamidophenyl)ethyl]carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide is sourced from PubChem (CID 10575112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).