methyl [5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazol-4-yl] carbonate

C23H30F3N5O5S — CID 87099118

IUPACmethyl [5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazol-4-yl] carbonate
SMILESCOC(=O)Oc1c(OCc2c(F)cc(C)c(F)c2F)nsc1NC(=O)NCCCCN1CCN(C)CC1
InChIInChI=1S/C23H30F3N5O5S/c1-14-12-16(24)15(18(26)17(14)25)13-35-20-19(36-23(33)34-3)21(37-29-20)28-22(32)27-6-4-5-7-31-10-8-30(2)9-11-31/h12H,4-11,13H2,1-3H3,(H2,27,28,32)
InChIKeyQWSGMYWVYIJWGH-UHFFFAOYSA-N
MW545.58 g/mol
LogP3.74
Rot. Bonds10

About methyl [5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazol-4-yl] carbonate

methyl [5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazol-4-yl] carbonate (PubChem CID 87099118) has the molecular formula C23H30F3N5O5S and a molecular weight of 545.58 g/mol. Its IUPAC name is methyl [5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazol-4-yl] carbonate.

Molecular Properties

Compound Namemethyl [5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazol-4-yl] carbonate
PubChem CID87099118
Molecular FormulaC23H30F3N5O5S
Molecular Weight545.58 g/mol
Exact Mass545.19
IUPAC Namemethyl [5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazol-4-yl] carbonate
SMILESCOC(=O)Oc1c(OCc2c(F)cc(C)c(F)c2F)nsc1NC(=O)NCCCCN1CCN(C)CC1
InChIInChI=1S/C23H30F3N5O5S/c1-14-12-16(24)15(18(26)17(14)25)13-35-20-19(36-23(33)34-3)21(37-29-20)28-22(32)27-6-4-5-7-31-10-8-30(2)9-11-31/h12H,4-11,13H2,1-3H3,(H2,27,28,32)
InChIKeyQWSGMYWVYIJWGH-UHFFFAOYSA-N
XLogP3.74
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.58
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 10052189
[3-[(3-chloro-2,6-difluoro-4-methylphenyl)methoxy]-5-[4-(dimethylamino)butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate
CID 87099116
5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18549918
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[5-(4-methylpiperazin-1-yl)pentylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18549885
5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550497
[3-[(2,5-difluoro-4-methylphenyl)methoxy]-5-[4-[2-(hydroxymethyl)pyrrolidin-1-yl]butylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate
CID 66670955
[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-[(5-chloro-2-fluoro-4-methylphenyl)methoxy]-5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxylic acid
CID 18550471
methyl 5-[(4-hydroxy-5-piperidin-1-ylpentyl)carbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylate
CID 87099042
[3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[2-(1-methylpyrrolidin-2-yl)ethylcarbamoylamino]-1,2-thiazol-4-yl] methyl carbonate
CID 66671117
5-[3-(5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl)propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550079
3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 10099054

Frequently Asked Questions

What is the IUPAC name of methyl [5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazol-4-yl] carbonate?
The IUPAC name of methyl [5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazol-4-yl] carbonate (CID 87099118) is methyl [5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazol-4-yl] carbonate.
What is the SMILES notation for methyl [5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazol-4-yl] carbonate?
The canonical SMILES for methyl [5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazol-4-yl] carbonate is COC(=O)Oc1c(OCc2c(F)cc(C)c(F)c2F)nsc1NC(=O)NCCCCN1CCN(C)CC1.
What is the InChIKey of methyl [5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazol-4-yl] carbonate?
The InChIKey is QWSGMYWVYIJWGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F3N5O5S/c1-14-12-16(24)15(18(26)17(14)25)13-35-20-19(36-23(33)34-3)21(37-29-20)28-22(32)27-6-4-5-7-31-10-8-30(2)9-11-31/h12H,4-11,13H2,1-3H3,(H2,27,28,32).
What are the key properties of methyl [5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazol-4-yl] carbonate?
methyl [5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazol-4-yl] carbonate has a molecular weight of 545.58 g/mol, XLogP of 3.74, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl [5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazol-4-yl] carbonate is sourced from PubChem (CID 87099118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).