[3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate

C20H23ClF2N4O5S — CID 66671117

IUPAC[3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate
SMILESCOC(=O)Oc1c(OCc2c(F)cc(Cl)cc2F)nsc1NC(=O)NCCC1CCCN1C
InChIInChI=1S/C20H23ClF2N4O5S/c1-27-7-3-4-12(27)5-6-24-19(28)25-18-16(32-20(29)30-2)17(26-33-18)31-10-13-14(22)8-11(21)9-15(13)23/h8-9,12H,3-7,10H2,1-2H3,(H2,24,25,28)
InChIKeyMSNZEDHVZPAOEC-UHFFFAOYSA-N
MW504.94 g/mol
LogP4.40
Rot. Bonds8

About [3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate

[3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate (PubChem CID 66671117) has the molecular formula C20H23ClF2N4O5S and a molecular weight of 504.94 g/mol. Its IUPAC name is [3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate.

Molecular Properties

Compound Name[3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate
PubChem CID66671117
Molecular FormulaC20H23ClF2N4O5S
Molecular Weight504.94 g/mol
Exact Mass504.10
IUPAC Name[3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate
SMILESCOC(=O)Oc1c(OCc2c(F)cc(Cl)cc2F)nsc1NC(=O)NCCC1CCCN1C
InChIInChI=1S/C20H23ClF2N4O5S/c1-27-7-3-4-12(27)5-6-24-19(28)25-18-16(32-20(29)30-2)17(26-33-18)31-10-13-14(22)8-11(21)9-15(13)23/h8-9,12H,3-7,10H2,1-2H3,(H2,24,25,28)
InChIKeyMSNZEDHVZPAOEC-UHFFFAOYSA-N
XLogP4.40
TPSA102.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.94
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

[3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate
CID 66671134
[3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate
CID 66670955
methyl [5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazol-4-yl] carbonate
CID 87099118
1-(4-chloro-2-fluorophenyl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]urea
CID 72890023
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxylic acid
CID 18549890
[3-[(3-chloro-2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(dimethylamino)butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate
CID 87099116
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54217121
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-[[3-hydroxy-5-(4-methylpiperazin-1-yl)pentyl]carbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550215
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(methoxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18549910
methyl 3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxylate
CID 141230705
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 141230704

Frequently Asked Questions

What is the IUPAC name of [3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate?
The IUPAC name of [3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate (CID 66671117) is [3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate.
What is the SMILES notation for [3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate?
The canonical SMILES for [3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate is COC(=O)Oc1c(OCc2c(F)cc(Cl)cc2F)nsc1NC(=O)NCCC1CCCN1C.
What is the InChIKey of [3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate?
The InChIKey is MSNZEDHVZPAOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClF2N4O5S/c1-27-7-3-4-12(27)5-6-24-19(28)25-18-16(32-20(29)30-2)17(26-33-18)31-10-13-14(22)8-11(21)9-15(13)23/h8-9,12H,3-7,10H2,1-2H3,(H2,24,25,28).
What are the key properties of [3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate?
[3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate has a molecular weight of 504.94 g/mol, XLogP of 4.40, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate is sourced from PubChem (CID 66671117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).