3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-(1,3-thiazol-2-yl)propanamide

C19H20F2N6OS — CID 25149246

IUPAC3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-(1,3-thiazol-2-yl)propanamide
SMILESN/C(=N\CCCc1cnc[nH]1)NC(=O)CC(c1ccc(F)c(F)c1)c1nccs1
InChIInChI=1S/C19H20F2N6OS/c20-15-4-3-12(8-16(15)21)14(18-24-6-7-29-18)9-17(28)27-19(22)25-5-1-2-13-10-23-11-26-13/h3-4,6-8,10-11,14H,1-2,5,9H2,(H,23,26)(H3,22,25,27,28)
InChIKeyQUIMJSLKSHDXOA-UHFFFAOYSA-N
MW418.47 g/mol
LogP2.73
Rot. Bonds8

About 3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-(1,3-thiazol-2-yl)propanamide

3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-(1,3-thiazol-2-yl)propanamide (PubChem CID 25149246) has the molecular formula C19H20F2N6OS and a molecular weight of 418.47 g/mol. Its IUPAC name is 3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-(1,3-thiazol-2-yl)propanamide.

Molecular Properties

Compound Name3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-(1,3-thiazol-2-yl)propanamide
PubChem CID25149246
Molecular FormulaC19H20F2N6OS
Molecular Weight418.47 g/mol
Exact Mass418.14
IUPAC Name3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-(1,3-thiazol-2-yl)propanamide
SMILESN/C(=N\CCCc1cnc[nH]1)NC(=O)CC(c1ccc(F)c(F)c1)c1nccs1
InChIInChI=1S/C19H20F2N6OS/c20-15-4-3-12(8-16(15)21)14(18-24-6-7-29-18)9-17(28)27-19(22)25-5-1-2-13-10-23-11-26-13/h3-4,6-8,10-11,14H,1-2,5,9H2,(H,23,26)(H3,22,25,27,28)
InChIKeyQUIMJSLKSHDXOA-UHFFFAOYSA-N
XLogP2.73
TPSA109.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.47
LogP ≤ 52.73
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

UR-PG131A
CID 25149704
N-[4-[4-[(2-Amino-1H-imidazol-5-yl)methyl]phenethyl]thiazol-2-yl]acetamide Hydrochloride
CID 71713910
US12331044, Example 6
CID 155925141
2-[(4,5-diphenyl-1H-imidazol-2-yl)thio]-N-1,3-thiazol-2-ylacetamide
CID 1248586
2,5-diethyl-4-[1-(1H-imidazol-5-yl)-2-phenylethyl]-1,3-thiazole
CID 10567030
5-[1H-imidazol-5-yl(phenyl)methyl]-2,4-dimethyl-1,3-thiazole
CID 10635686
N1-[3-(1H-Imidazol-4-yl)propyl]-N2-[3-phenyl-3-(thiazol-2-yl)propanoyl]guanidine
CID 25149613
N1-[3-(1H-Imidazol-4-yl)propyl]-N2-[3-(thiophen-2-yl)butanoyl] guanidine
CID 25149708
Ac-His-D-Phe-Arg-2Thi-NH2
CID 44369140
N-[4-[2-[4-[2-(2-amino-1H-imidazol-5-yl)ethyl]phenyl]ethyl]-1,3-thiazol-2-yl]acetamide;hydrochloride
CID 71713911
N-[2-(4-fluorophenyl)ethyl]-2-imidazo[2,1-b][1,3]thiazol-6-ylacetamide
CID 2998495
hydrocinnamoyl-His-2Thi-NH2
CID 11604582

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-(1,3-thiazol-2-yl)propanamide?
The IUPAC name of 3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-(1,3-thiazol-2-yl)propanamide (CID 25149246) is 3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-(1,3-thiazol-2-yl)propanamide.
What is the SMILES notation for 3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-(1,3-thiazol-2-yl)propanamide?
The canonical SMILES for 3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-(1,3-thiazol-2-yl)propanamide is N/C(=N\CCCc1cnc[nH]1)NC(=O)CC(c1ccc(F)c(F)c1)c1nccs1.
What is the InChIKey of 3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-(1,3-thiazol-2-yl)propanamide?
The InChIKey is QUIMJSLKSHDXOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N6OS/c20-15-4-3-12(8-16(15)21)14(18-24-6-7-29-18)9-17(28)27-19(22)25-5-1-2-13-10-23-11-26-13/h3-4,6-8,10-11,14H,1-2,5,9H2,(H,23,26)(H3,22,25,27,28).
What are the key properties of 3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-(1,3-thiazol-2-yl)propanamide?
3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-(1,3-thiazol-2-yl)propanamide has a molecular weight of 418.47 g/mol, XLogP of 2.73, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-difluorophenyl)-N-[N'-[3-(1H-imidazol-5-yl)propyl]carbamimidoyl]-3-(1,3-thiazol-2-yl)propanamide is sourced from PubChem (CID 25149246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).