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

C20H23N5O2S — CID 10572900

IUPACN-[[5-[2-[[N'-(3-phenylpropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2csc(N/C(N)=N/CCCc3ccccc3)n2)o1
InChIInChI=1S/C20H23N5O2S/c1-14(26)23-12-16-9-10-18(27-16)17-13-28-20(24-17)25-19(21)22-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,13H,5,8,11-12H2,1H3,(H,23,26)(H3,21,22,24,25)
InChIKeyQNMRZSAQEYBJNR-UHFFFAOYSA-N
MW397.50 g/mol
LogP3.40
Rot. Bonds8

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

N-[[5-[2-[[N'-(3-phenylpropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide (PubChem CID 10572900) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is N-[[5-[2-[[N'-(3-phenylpropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[5-[2-[[N'-(3-phenylpropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
PubChem CID10572900
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC NameN-[[5-[2-[[N'-(3-phenylpropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2csc(N/C(N)=N/CCCc3ccccc3)n2)o1
InChIInChI=1S/C20H23N5O2S/c1-14(26)23-12-16-9-10-18(27-16)17-13-28-20(24-17)25-19(21)22-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,13H,5,8,11-12H2,1H3,(H,23,26)(H3,21,22,24,25)
InChIKeyQNMRZSAQEYBJNR-UHFFFAOYSA-N
XLogP3.40
TPSA105.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 53.40
H-Bond Donors ≤ 53
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

4-(1-Benzofuran-2-yl)-1,3-thiazol-2-amine
CID 2303676
N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-5-methylfuran-2-carboxamide
CID 694812
4-[4-(1-Benzofuran-2-yl)-1,3-thiazol-2-yl]morpholine
CID 2484138
N-(4-phenyl-1,3-thiazol-2-yl)furan-2-carboxamide
CID 674790
N-{[5-(2-amino-1,3-thiazol-4-yl)furan-2-yl]methyl}acetamide
CID 7064095
Furan-2-carboxylic acid methyl-(4-phenyl-thiazol-2-yl)-amide
CID 861583
Furan-2-carboxylic acid [4-(4-methoxy-phenyl)-thiazol-2-yl]-methyl-amide
CID 862765
2-(4-fluorophenyl)-N-[4-(5-methylfuran-2-yl)-1,3-thiazol-2-yl]acetamide
CID 2464348
N-(furan-2-ylmethyl)-2-(2-phenyl-1,3-thiazol-4-yl)acetamide
CID 2567479
N-[2-(2-phenyl-1,3-thiazol-4-yl)ethyl]furan-2-carboxamide
CID 7119107
5-methyl-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]furan-2-carboxamide
CID 903361
4-(1-benzofuran-2-yl)-N-(2-methoxyethyl)-1,3-thiazol-2-amine
CID 2469776

Frequently Asked Questions

What is the IUPAC name of N-[[5-[2-[[N'-(3-phenylpropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
The IUPAC name of N-[[5-[2-[[N'-(3-phenylpropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide (CID 10572900) is N-[[5-[2-[[N'-(3-phenylpropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[5-[2-[[N'-(3-phenylpropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
The canonical SMILES for N-[[5-[2-[[N'-(3-phenylpropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide is CC(=O)NCc1ccc(-c2csc(N/C(N)=N/CCCc3ccccc3)n2)o1.
What is the InChIKey of N-[[5-[2-[[N'-(3-phenylpropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
The InChIKey is QNMRZSAQEYBJNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-14(26)23-12-16-9-10-18(27-16)17-13-28-20(24-17)25-19(21)22-11-5-8-15-6-3-2-4-7-15/h2-4,6-7,9-10,13H,5,8,11-12H2,1H3,(H,23,26)(H3,21,22,24,25).
What are the key properties of N-[[5-[2-[[N'-(3-phenylpropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide?
N-[[5-[2-[[N'-(3-phenylpropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide has a molecular weight of 397.50 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[2-[[N'-(3-phenylpropyl)carbamimidoyl]amino]-1,3-thiazol-4-yl]furan-2-yl]methyl]acetamide is sourced from PubChem (CID 10572900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).