methyl 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate

C24H31FN6O5S — CID 171829612

IUPACmethyl 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(OCc2ccc(F)c(C(=O)NC3CC3)c2)nsc1NC(=O)NCCN1CCN(C)CC1
InChIInChI=1S/C24H31FN6O5S/c1-30-9-11-31(12-10-30)8-7-26-24(34)28-22-19(23(33)35-2)21(29-37-22)36-14-15-3-6-18(25)17(13-15)20(32)27-16-4-5-16/h3,6,13,16H,4-5,7-12,14H2,1-2H3,(H,27,32)(H2,26,28,34)
InChIKeyVSZBGBQXHXOANR-UHFFFAOYSA-N
MW534.61 g/mol
LogP1.91
Rot. Bonds10

About methyl 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate

methyl 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate (PubChem CID 171829612) has the molecular formula C24H31FN6O5S and a molecular weight of 534.61 g/mol. Its IUPAC name is methyl 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
PubChem CID171829612
Molecular FormulaC24H31FN6O5S
Molecular Weight534.61 g/mol
Exact Mass534.21
IUPAC Namemethyl 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(OCc2ccc(F)c(C(=O)NC3CC3)c2)nsc1NC(=O)NCCN1CCN(C)CC1
InChIInChI=1S/C24H31FN6O5S/c1-30-9-11-31(12-10-30)8-7-26-24(34)28-22-19(23(33)35-2)21(29-37-22)36-14-15-3-6-18(25)17(13-15)20(32)27-16-4-5-16/h3,6,13,16H,4-5,7-12,14H2,1-2H3,(H,27,32)(H2,26,28,34)
InChIKeyVSZBGBQXHXOANR-UHFFFAOYSA-N
XLogP1.91
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.61
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 171829613
3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-(3-piperazin-1-ylpropylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 171829727
methyl 3-[[3-(cyclopropylcarbamoyl)phenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate
CID 171829700
methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171829608
methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171829819
methyl 3-(1,3-dihydro-2-benzofuran-5-ylmethoxy)-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylate
CID 171829869
methyl 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 141230705
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18549885
methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171829748
3-[[3-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 171829806
3-[(2-fluoro-4-methoxyphenyl)methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54230900
methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171830007

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate (CID 171829612) is methyl 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate is COC(=O)c1c(OCc2ccc(F)c(C(=O)NC3CC3)c2)nsc1NC(=O)NCCN1CCN(C)CC1.
What is the InChIKey of methyl 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate?
The InChIKey is VSZBGBQXHXOANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31FN6O5S/c1-30-9-11-31(12-10-30)8-7-26-24(34)28-22-19(23(33)35-2)21(29-37-22)36-14-15-3-6-18(25)17(13-15)20(32)27-16-4-5-16/h3,6,13,16H,4-5,7-12,14H2,1-2H3,(H,27,32)(H2,26,28,34).
What are the key properties of methyl 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate?
methyl 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 534.61 g/mol, XLogP of 1.91, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 171829612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).