methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylcarbamoylamino]-1,2-thiazole-4-carboxylate

C23H29F3N4O5S — CID 171829748

IUPACmethyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(OCc2c(F)ccc(OC)c2F)nsc1NC(=O)NCCC1CCN(CCF)CC1
InChIInChI=1S/C23H29F3N4O5S/c1-33-17-4-3-16(25)15(19(17)26)13-35-20-18(22(31)34-2)21(36-29-20)28-23(32)27-9-5-14-6-10-30(11-7-14)12-8-24/h3-4,14H,5-13H2,1-2H3,(H2,27,28,32)
InChIKeyUFYJUCAORBTWEB-UHFFFAOYSA-N
MW530.57 g/mol
LogP3.99
Rot. Bonds11

About methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylcarbamoylamino]-1,2-thiazole-4-carboxylate

methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylcarbamoylamino]-1,2-thiazole-4-carboxylate (PubChem CID 171829748) has the molecular formula C23H29F3N4O5S and a molecular weight of 530.57 g/mol. Its IUPAC name is methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylcarbamoylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
PubChem CID171829748
Molecular FormulaC23H29F3N4O5S
Molecular Weight530.57 g/mol
Exact Mass530.18
IUPAC Namemethyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(OCc2c(F)ccc(OC)c2F)nsc1NC(=O)NCCC1CCN(CCF)CC1
InChIInChI=1S/C23H29F3N4O5S/c1-33-17-4-3-16(25)15(19(17)26)13-35-20-18(22(31)34-2)21(36-29-20)28-23(32)27-9-5-14-6-10-30(11-7-14)12-8-24/h3-4,14H,5-13H2,1-2H3,(H2,27,28,32)
InChIKeyUFYJUCAORBTWEB-UHFFFAOYSA-N
XLogP3.99
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171830007
methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(2R)-2-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171829780
methyl 3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[2-(4-methylpiperazin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171829612
methyl 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 141230705
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
3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 139915990
5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18549918
methyl 5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate
CID 87099042
methyl 5-[4-(diethylamino)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate
CID 87099068
5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 10052189
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549890

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylcarbamoylamino]-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylcarbamoylamino]-1,2-thiazole-4-carboxylate (CID 171829748) is methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylcarbamoylamino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylcarbamoylamino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylcarbamoylamino]-1,2-thiazole-4-carboxylate is COC(=O)c1c(OCc2c(F)ccc(OC)c2F)nsc1NC(=O)NCCC1CCN(CCF)CC1.
What is the InChIKey of methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylcarbamoylamino]-1,2-thiazole-4-carboxylate?
The InChIKey is UFYJUCAORBTWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3N4O5S/c1-33-17-4-3-16(25)15(19(17)26)13-35-20-18(22(31)34-2)21(36-29-20)28-23(32)27-9-5-14-6-10-30(11-7-14)12-8-24/h3-4,14H,5-13H2,1-2H3,(H2,27,28,32).
What are the key properties of methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylcarbamoylamino]-1,2-thiazole-4-carboxylate?
methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylcarbamoylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 530.57 g/mol, XLogP of 3.99, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylcarbamoylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 171829748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).