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

C23H31F2N5O4S — CID 18550100

IUPAC3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]-1,2-thiazole-4-carboxylic acid
SMILESCCN(CCCN1CCN(C)CC1)C(=O)Nc1snc(OCc2cc(F)c(C)cc2F)c1C(=O)O
InChIInChI=1S/C23H31F2N5O4S/c1-4-30(7-5-6-29-10-8-28(3)9-11-29)23(33)26-21-19(22(31)32)20(27-35-21)34-14-16-13-17(24)15(2)12-18(16)25/h12-13H,4-11,14H2,1-3H3,(H,26,33)(H,31,32)
InChIKeyCKLHREISWUPJMQ-UHFFFAOYSA-N
MW511.60 g/mol
LogP3.50
Rot. Bonds10

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

3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]-1,2-thiazole-4-carboxylic acid (PubChem CID 18550100) has the molecular formula C23H31F2N5O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]-1,2-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]-1,2-thiazole-4-carboxylic acid
PubChem CID18550100
Molecular FormulaC23H31F2N5O4S
Molecular Weight511.60 g/mol
Exact Mass511.21
IUPAC Name3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]-1,2-thiazole-4-carboxylic acid
SMILESCCN(CCCN1CCN(C)CC1)C(=O)Nc1snc(OCc2cc(F)c(C)cc2F)c1C(=O)O
InChIInChI=1S/C23H31F2N5O4S/c1-4-30(7-5-6-29-10-8-28(3)9-11-29)23(33)26-21-19(22(31)32)20(27-35-21)34-14-16-13-17(24)15(2)12-18(16)25/h12-13H,4-11,14H2,1-3H3,(H,26,33)(H,31,32)
InChIKeyCKLHREISWUPJMQ-UHFFFAOYSA-N
XLogP3.50
TPSA98.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl(4-pyrrolidin-1-ylbutyl)carbamoyl]amino]-1,2-thiazole-4-carboxylic acid
CID 18550120
3-[(5-chloro-2-fluoro-4-methylphenyl)methoxy]-5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550471
3-[(4-chloro-2,5-difluorophenyl)methoxy]-5-[6-(4-methylpiperazin-1-yl)hexylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550624
5-[7-[4-(2-hydroxyethyl)piperazin-1-yl]heptylcarbamoylamino]-3-[(2,4,5-trifluorophenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550509
[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-piperidin-1-ylpentyl)carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550389
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18549885
5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 10052189
3-[(4-bromo-2-fluorophenyl)methoxy]-5-[4-[4-(2-hydroxyethyl)piperazin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550029
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54230900
5-[[3-aminopropyl(methyl)carbamoyl]amino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550021
methyl 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[ethyl(2-hydroxyethyl)amino]butylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 66671092

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]-1,2-thiazole-4-carboxylic acid?
The IUPAC name of 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) is 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]-1,2-thiazole-4-carboxylic acid.
What is the SMILES notation for 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]-1,2-thiazole-4-carboxylic acid?
The canonical SMILES for 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]-1,2-thiazole-4-carboxylic acid is CCN(CCCN1CCN(C)CC1)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-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]-1,2-thiazole-4-carboxylic acid?
The InChIKey is CKLHREISWUPJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F2N5O4S/c1-4-30(7-5-6-29-10-8-28(3)9-11-29)23(33)26-21-19(22(31)32)20(27-35-21)34-14-16-13-17(24)15(2)12-18(16)25/h12-13H,4-11,14H2,1-3H3,(H,26,33)(H,31,32).
What are the key properties of 3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]-1,2-thiazole-4-carboxylic acid?
3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[[ethyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]-1,2-thiazole-4-carboxylic acid has a molecular weight of 511.60 g/mol, XLogP of 3.50, 10 rotatable bonds, 2 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-[[ethyl-[3-(4-methylpiperazin-1-yl)propyl]carbamoyl]amino]-1,2-thiazole-4-carboxylic acid is sourced from PubChem (CID 18550100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).