3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

C20H23ClF2N4O4S — CID 18549890

IUPAC3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESO=C(NCCCCN1CCCC1)Nc1snc(OCc2c(F)cc(Cl)cc2F)c1C(=O)O
InChIInChI=1S/C20H23ClF2N4O4S/c21-12-9-14(22)13(15(23)10-12)11-31-17-16(19(28)29)18(32-26-17)25-20(30)24-5-1-2-6-27-7-3-4-8-27/h9-10H,1-8,11H2,(H,28,29)(H2,24,25,30)
InChIKeyVEBGEAZHSGUKMG-UHFFFAOYSA-N
MW488.94 g/mol
LogP4.35
Rot. Bonds10

About 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid

3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (PubChem CID 18549890) has the molecular formula C20H23ClF2N4O4S and a molecular weight of 488.94 g/mol. Its IUPAC name is 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
PubChem CID18549890
Molecular FormulaC20H23ClF2N4O4S
Molecular Weight488.94 g/mol
Exact Mass488.11
IUPAC Name3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
SMILESO=C(NCCCCN1CCCC1)Nc1snc(OCc2c(F)cc(Cl)cc2F)c1C(=O)O
InChIInChI=1S/C20H23ClF2N4O4S/c21-12-9-14(22)13(15(23)10-12)11-31-17-16(19(28)29)18(32-26-17)25-20(30)24-5-1-2-6-27-7-3-4-8-27/h9-10H,1-8,11H2,(H,28,29)(H2,24,25,30)
InChIKeyVEBGEAZHSGUKMG-UHFFFAOYSA-N
XLogP4.35
TPSA103.79 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.94
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18549885
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(pyridin-4-ylamino)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550666
CID 123470642
CID 123470642
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(cyclopropylamino)propylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550176
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54217121
3-[(2,6-difluoro-4-methylideneboranylphenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 144720618
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[[3-hydroxy-5-(4-methylpiperazin-1-yl)pentyl]carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550215
3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 10099054
bis(3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide);2-hydroxypropane-1,2,3-tricarboxylic acid
CID 10148684
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(5-hydroxypentylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 69228022
3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550624
3-[(5-chloro-2-fluoro-4-methylphenyl)methoxy]-5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550471

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid (CID 18549890) is 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is O=C(NCCCCN1CCCC1)Nc1snc(OCc2c(F)cc(Cl)cc2F)c1C(=O)O.
What is the InChIKey of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
The InChIKey is VEBGEAZHSGUKMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF2N4O4S/c21-12-9-14(22)13(15(23)10-12)11-31-17-16(19(28)29)18(32-26-17)25-20(30)24-5-1-2-6-27-7-3-4-8-27/h9-10H,1-8,11H2,(H,28,29)(H2,24,25,30).
What are the key properties of 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid?
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid has a molecular weight of 488.94 g/mol, XLogP of 4.35, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18549890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).