3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl(4-pyrrolidin-1-ylbutyl)carbamoyl]amino]-1,2-thiazole-4-carboxylic acid

C23H30F2N4O4S — CID 18550120

IUPAC3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl(4-pyrrolidin-1-ylbutyl)carbamoyl]amino]-1,2-thiazole-4-carboxylic acid
SMILESCCN(CCCCN1CCCC1)C(=O)Nc1snc(OCc2cc(F)c(C)cc2F)c1C(=O)O
InChIInChI=1S/C23H30F2N4O4S/c1-3-29(11-7-6-10-28-8-4-5-9-28)23(32)26-21-19(22(30)31)20(27-34-21)33-14-16-13-17(24)15(2)12-18(16)25/h12-13H,3-11,14H2,1-2H3,(H,26,32)(H,30,31)
InChIKeyGEIOOYURHCVDET-UHFFFAOYSA-N
MW496.58 g/mol
LogP4.74
Rot. Bonds11

About 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl(4-pyrrolidin-1-ylbutyl)carbamoyl]amino]-1,2-thiazole-4-carboxylic acid

3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl(4-pyrrolidin-1-ylbutyl)carbamoyl]amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 18550120) has the molecular formula C23H30F2N4O4S and a molecular weight of 496.58 g/mol. Its IUPAC name is 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl(4-pyrrolidin-1-ylbutyl)carbamoyl]amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl(4-pyrrolidin-1-ylbutyl)carbamoyl]amino]-1,2-thiazole-4-carboxylic acid
PubChem CID18550120
Molecular FormulaC23H30F2N4O4S
Molecular Weight496.58 g/mol
Exact Mass496.20
IUPAC Name3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl(4-pyrrolidin-1-ylbutyl)carbamoyl]amino]-1,2-thiazole-4-carboxylic acid
SMILESCCN(CCCCN1CCCC1)C(=O)Nc1snc(OCc2cc(F)c(C)cc2F)c1C(=O)O
InChIInChI=1S/C23H30F2N4O4S/c1-3-29(11-7-6-10-28-8-4-5-9-28)23(32)26-21-19(22(30)31)20(27-34-21)33-14-16-13-17(24)15(2)12-18(16)25/h12-13H,3-11,14H2,1-2H3,(H,26,32)(H,30,31)
InChIKeyGEIOOYURHCVDET-UHFFFAOYSA-N
XLogP4.74
TPSA95.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.58
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]-1,2-thiazole-4-carboxylic acid
CID 18550100
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550389
5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550509
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[(3-hydroxy-2-methylpropyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550931
3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550624
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-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549890
5-[[3-aminopropyl(methyl)carbamoyl]amino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550021
3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550029
3-[(5-fluoro-2,3-dihydro-1-benzofuran-6-yl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 171829923
5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18549918
3-[(2-fluoro-4-methylphenyl)methoxy]-5-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550555

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl(4-pyrrolidin-1-ylbutyl)carbamoyl]amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl(4-pyrrolidin-1-ylbutyl)carbamoyl]amino]-1,2-thiazole-4-carboxylic acid (CID 18550120) is 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl(4-pyrrolidin-1-ylbutyl)carbamoyl]amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl(4-pyrrolidin-1-ylbutyl)carbamoyl]amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl(4-pyrrolidin-1-ylbutyl)carbamoyl]amino]-1,2-thiazole-4-carboxylic acid is CCN(CCCCN1CCCC1)C(=O)Nc1snc(OCc2cc(F)c(C)cc2F)c1C(=O)O.
What is the InChIKey of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl(4-pyrrolidin-1-ylbutyl)carbamoyl]amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is GEIOOYURHCVDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2N4O4S/c1-3-29(11-7-6-10-28-8-4-5-9-28)23(32)26-21-19(22(30)31)20(27-34-21)33-14-16-13-17(24)15(2)12-18(16)25/h12-13H,3-11,14H2,1-2H3,(H,26,32)(H,30,31).
What are the key properties of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl(4-pyrrolidin-1-ylbutyl)carbamoyl]amino]-1,2-thiazole-4-carboxylic acid?
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl(4-pyrrolidin-1-ylbutyl)carbamoyl]amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 496.58 g/mol, XLogP of 4.74, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl(4-pyrrolidin-1-ylbutyl)carbamoyl]amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).