2-[[(4-fluorophenyl)methyl-(oxolan-3-yl)carbamoyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide

C22H25FN6O3S — CID 86764061

IUPAC2-[[(4-fluorophenyl)methyl-(oxolan-3-yl)carbamoyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cnc(NC(=O)N(Cc2ccc(F)cc2)C2CCOC2)s1
InChIInChI=1S/C22H25FN6O3S/c23-17-4-2-16(3-5-17)13-29(18-6-11-32-14-18)22(31)27-21-26-12-19(33-21)20(30)25-7-1-9-28-10-8-24-15-28/h2-5,8,10,12,15,18H,1,6-7,9,11,13-14H2,(H,25,30)(H,26,27,31)
InChIKeyDOWGTWGBERKJIM-UHFFFAOYSA-N
MW472.55 g/mol
LogP3.12
Rot. Bonds9

About 2-[[(4-fluorophenyl)methyl-(oxolan-3-yl)carbamoyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide

2-[[(4-fluorophenyl)methyl-(oxolan-3-yl)carbamoyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide (PubChem CID 86764061) has the molecular formula C22H25FN6O3S and a molecular weight of 472.55 g/mol. Its IUPAC name is 2-[[(4-fluorophenyl)methyl-(oxolan-3-yl)carbamoyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[[(4-fluorophenyl)methyl-(oxolan-3-yl)carbamoyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
PubChem CID86764061
Molecular FormulaC22H25FN6O3S
Molecular Weight472.55 g/mol
Exact Mass472.17
IUPAC Name2-[[(4-fluorophenyl)methyl-(oxolan-3-yl)carbamoyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
SMILESO=C(NCCCn1ccnc1)c1cnc(NC(=O)N(Cc2ccc(F)cc2)C2CCOC2)s1
InChIInChI=1S/C22H25FN6O3S/c23-17-4-2-16(3-5-17)13-29(18-6-11-32-14-18)22(31)27-21-26-12-19(33-21)20(30)25-7-1-9-28-10-8-24-15-28/h2-5,8,10,12,15,18H,1,6-7,9,11,13-14H2,(H,25,30)(H,26,27,31)
InChIKeyDOWGTWGBERKJIM-UHFFFAOYSA-N
XLogP3.12
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.55
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-fluorophenyl)methyl-methylamino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 72545366
2-[[1-(4-fluorophenyl)-4-morpholin-4-ylbutan-2-yl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 72545612
N-[(4-fluorophenyl)methyl]-N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-2,2-dimethylmorpholine-4-carboxamide
CID 72544455
2-[[2-(3,6-dihydro-2H-pyridin-1-yl)acetyl]-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 72546332
2-[(2,5-dichlorophenyl)methyl-[(4-fluorophenyl)methyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 72546097
2-[(4-fluorophenyl)methyl-[2-(4-prop-2-enylpiperazin-1-yl)acetyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 86763841
4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
N-(3-imidazol-1-ylpropyl)-2-(oxolan-3-yl)acetamide
CID 119068889
N'-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)oxamide
CID 2883621
2-[cyclopropanecarbonyl(3-methylbutyl)amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide
CID 90013024
N-[5-(3-imidazol-1-ylpropylcarbamoyl)-1,3-thiazol-2-yl]-N-(3-methylbutyl)-1,2-oxazole-5-carboxamide
CID 72547076
2-(4-fluorophenyl)-N-(3-imidazol-1-ylpropyl)-4-methyl-1,3-thiazole-5-carboxamide
CID 42536427

Frequently Asked Questions

What is the IUPAC name of 2-[[(4-fluorophenyl)methyl-(oxolan-3-yl)carbamoyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[[(4-fluorophenyl)methyl-(oxolan-3-yl)carbamoyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide (CID 86764061) is 2-[[(4-fluorophenyl)methyl-(oxolan-3-yl)carbamoyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[[(4-fluorophenyl)methyl-(oxolan-3-yl)carbamoyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[[(4-fluorophenyl)methyl-(oxolan-3-yl)carbamoyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide is O=C(NCCCn1ccnc1)c1cnc(NC(=O)N(Cc2ccc(F)cc2)C2CCOC2)s1.
What is the InChIKey of 2-[[(4-fluorophenyl)methyl-(oxolan-3-yl)carbamoyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
The InChIKey is DOWGTWGBERKJIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O3S/c23-17-4-2-16(3-5-17)13-29(18-6-11-32-14-18)22(31)27-21-26-12-19(33-21)20(30)25-7-1-9-28-10-8-24-15-28/h2-5,8,10,12,15,18H,1,6-7,9,11,13-14H2,(H,25,30)(H,26,27,31).
What are the key properties of 2-[[(4-fluorophenyl)methyl-(oxolan-3-yl)carbamoyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide?
2-[[(4-fluorophenyl)methyl-(oxolan-3-yl)carbamoyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide has a molecular weight of 472.55 g/mol, XLogP of 3.12, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4-fluorophenyl)methyl-(oxolan-3-yl)carbamoyl]amino]-N-(3-imidazol-1-ylpropyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 86764061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).