3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide

C21H22F2N6O3S — CID 54485579

IUPAC3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
SMILESCc1cc(F)c(COc2nsc(NC(=O)NCCCNc3ccccn3)c2C(N)=O)cc1F
InChIInChI=1S/C21H22F2N6O3S/c1-12-9-15(23)13(10-14(12)22)11-32-19-17(18(24)30)20(33-29-19)28-21(31)27-8-4-7-26-16-5-2-3-6-25-16/h2-3,5-6,9-10H,4,7-8,11H2,1H3,(H2,24,30)(H,25,26)(H2,27,28,31)
InChIKeyXSBCEOLHBGMCRP-UHFFFAOYSA-N
MW476.51 g/mol
LogP3.43
Rot. Bonds10

About 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide

3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide (PubChem CID 54485579) has the molecular formula C21H22F2N6O3S and a molecular weight of 476.51 g/mol. Its IUPAC name is 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
PubChem CID54485579
Molecular FormulaC21H22F2N6O3S
Molecular Weight476.51 g/mol
Exact Mass476.14
IUPAC Name3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
SMILESCc1cc(F)c(COc2nsc(NC(=O)NCCCNc3ccccn3)c2C(N)=O)cc1F
InChIInChI=1S/C21H22F2N6O3S/c1-12-9-15(23)13(10-14(12)22)11-32-19-17(18(24)30)20(33-29-19)28-21(31)27-8-4-7-26-16-5-2-3-6-25-16/h2-3,5-6,9-10H,4,7-8,11H2,1H3,(H2,24,30)(H,25,26)(H2,27,28,31)
InChIKeyXSBCEOLHBGMCRP-UHFFFAOYSA-N
XLogP3.43
TPSA131.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-carbamoyl-3-[(2,5-difluoro-4-methylphenyl)methoxy]-1,2-thiazol-5-yl]carbamic acid
CID 18550113
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-morpholin-4-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54355050
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-imidazol-1-yl-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxamide
CID 54545788
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54230900
methyl 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[ethyl(2-hydroxyethyl)amino]butylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 66671092
3-[(4-chloro-2-fluorophenyl)methoxy]-5-(3-imidazol-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54323993
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54347579
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550931
5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54476126
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550389
3-[(2,3-difluoro-4-methylphenyl)methoxy]-5-(2-hydroxybutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54031562
3-[(2,5-dichlorophenyl)methoxy]-5-(3-hydroxypropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 54422898

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide (CID 54485579) is 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide is Cc1cc(F)c(COc2nsc(NC(=O)NCCCNc3ccccn3)c2C(N)=O)cc1F.
What is the InChIKey of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide?
The InChIKey is XSBCEOLHBGMCRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2N6O3S/c1-12-9-15(23)13(10-14(12)22)11-32-19-17(18(24)30)20(33-29-19)28-21(31)27-8-4-7-26-16-5-2-3-6-25-16/h2-3,5-6,9-10H,4,7-8,11H2,1H3,(H2,24,30)(H,25,26)(H2,27,28,31).
What are the key properties of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide?
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide has a molecular weight of 476.51 g/mol, XLogP of 3.43, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[3-(pyridin-2-ylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 54485579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).