methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate

C22H28F2N4O6S — CID 171830007

IUPACmethyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(OCc2c(F)ccc(OC)c2F)nsc1NC(=O)NCCCCN1CC[C@H](O)C1
InChIInChI=1S/C22H28F2N4O6S/c1-32-16-6-5-15(23)14(18(16)24)12-34-19-17(21(30)33-2)20(35-27-19)26-22(31)25-8-3-4-9-28-10-7-13(29)11-28/h5-6,13,29H,3-4,7-12H2,1-2H3,(H2,25,26,31)/t13-/m0/s1
InChIKeyOZXPWQMDIQWTFZ-ZDUSSCGKSA-N
MW514.55 g/mol
LogP2.76
Rot. Bonds11

About methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate

methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate (PubChem CID 171830007) has the molecular formula C22H28F2N4O6S and a molecular weight of 514.55 g/mol. Its IUPAC name is methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate
PubChem CID171830007
Molecular FormulaC22H28F2N4O6S
Molecular Weight514.55 g/mol
Exact Mass514.17
IUPAC Namemethyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate
SMILESCOC(=O)c1c(OCc2c(F)ccc(OC)c2F)nsc1NC(=O)NCCCCN1CC[C@H](O)C1
InChIInChI=1S/C22H28F2N4O6S/c1-32-16-6-5-15(23)14(18(16)24)12-34-19-17(21(30)33-2)20(35-27-19)26-22(31)25-8-3-4-9-28-10-7-13(29)11-28/h5-6,13,29H,3-4,7-12H2,1-2H3,(H2,25,26,31)/t13-/m0/s1
InChIKeyOZXPWQMDIQWTFZ-ZDUSSCGKSA-N
XLogP2.76
TPSA122.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.55
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[2-[1-(2-fluoroethyl)piperidin-4-yl]ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171829748
5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18549918
methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-hydroxypyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171829819
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54217121
methyl 3-[[5-(cyclopropylcarbamoyl)-2-fluorophenyl]methoxy]-5-[3-[(3R)-3-fluoropyrrolidin-1-yl]propylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 171829608
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
3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 139915990
methyl 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 141230705
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-[4-[(3S)-3-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate?
The IUPAC name of methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate (CID 171830007) is methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate.
What is the SMILES notation for methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate?
The canonical SMILES for methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate is COC(=O)c1c(OCc2c(F)ccc(OC)c2F)nsc1NC(=O)NCCCCN1CC[C@H](O)C1.
What is the InChIKey of methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate?
The InChIKey is OZXPWQMDIQWTFZ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H28F2N4O6S/c1-32-16-6-5-15(23)14(18(16)24)12-34-19-17(21(30)33-2)20(35-27-19)26-22(31)25-8-3-4-9-28-10-7-13(29)11-28/h5-6,13,29H,3-4,7-12H2,1-2H3,(H2,25,26,31)/t13-/m0/s1.
What are the key properties of methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate?
methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate has a molecular weight of 514.55 g/mol, XLogP of 2.76, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2,6-difluoro-3-methoxyphenyl)methoxy]-5-[4-[(3S)-3-hydroxypyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylate is sourced from PubChem (CID 171830007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).