3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide

C21H25BrF3N5O3S — CID 139915990

IUPAC3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
SMILESCC1CCN(CCCNC(=O)Nc2snc(OCc3c(F)cc(Br)c(F)c3F)c2C(N)=O)CC1
InChIInChI=1S/C21H25BrF3N5O3S/c1-11-3-7-30(8-4-11)6-2-5-27-21(32)28-20-15(18(26)31)19(29-34-20)33-10-12-14(23)9-13(22)17(25)16(12)24/h9,11H,2-8,10H2,1H3,(H2,26,31)(H2,27,28,32)
InChIKeyBJDKUQKMGAECLX-UHFFFAOYSA-N
MW564.43 g/mol
LogP4.24
Rot. Bonds9

About 3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide

3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide (PubChem CID 139915990) has the molecular formula C21H25BrF3N5O3S and a molecular weight of 564.43 g/mol. Its IUPAC name is 3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
PubChem CID139915990
Molecular FormulaC21H25BrF3N5O3S
Molecular Weight564.43 g/mol
Exact Mass563.08
IUPAC Name3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
SMILESCC1CCN(CCCNC(=O)Nc2snc(OCc3c(F)cc(Br)c(F)c3F)c2C(N)=O)CC1
InChIInChI=1S/C21H25BrF3N5O3S/c1-11-3-7-30(8-4-11)6-2-5-27-21(32)28-20-15(18(26)31)19(29-34-20)33-10-12-14(23)9-13(22)17(25)16(12)24/h9,11H,2-8,10H2,1H3,(H2,26,31)(H2,27,28,32)
InChIKeyBJDKUQKMGAECLX-UHFFFAOYSA-N
XLogP4.24
TPSA109.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.43
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide
CID 10099054
5-[4-(4-methylpiperazin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 10052189
CID 123470642
CID 123470642
5-[4-(3-hydroxypyrrolidin-1-yl)butylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18549918
3-[(2,6-difluoro-4-methylphenyl)methoxy]-5-[2-(2-methylpyrrolidin-1-yl)ethylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 141230704
bis(3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-(4-pyrrolidin-1-ylbutylcarbamoylamino)-1,2-thiazole-4-carboxamide);2-hydroxypropane-1,2,3-tricarboxylic acid
CID 10148684
5-(3-imidazol-1-ylpropylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54476126
5-[3-[bis(2-hydroxyethyl)amino]propylcarbamoylamino]-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxamide
CID 54347579
3-[(4-chloro-2,6-difluorophenyl)methoxy]-5-[4-(3-hydroxypiperidin-1-yl)butylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 54217121
CID 176945054
CID 176945054
5-(4-aminobutylcarbamoylamino)-3-[(2,3,6-trifluoro-4-methylphenyl)methoxy]-1,2-thiazole-4-carboxylic acid
CID 18550497
3-[[3-(cyclopropylcarbamoyl)-4-fluorophenyl]methoxy]-5-[3-(4-methylpiperazin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide
CID 171829613

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide (CID 139915990) is 3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide is CC1CCN(CCCNC(=O)Nc2snc(OCc3c(F)cc(Br)c(F)c3F)c2C(N)=O)CC1.
What is the InChIKey of 3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide?
The InChIKey is BJDKUQKMGAECLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrF3N5O3S/c1-11-3-7-30(8-4-11)6-2-5-27-21(32)28-20-15(18(26)31)19(29-34-20)33-10-12-14(23)9-13(22)17(25)16(12)24/h9,11H,2-8,10H2,1H3,(H2,26,31)(H2,27,28,32).
What are the key properties of 3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide?
3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide has a molecular weight of 564.43 g/mol, XLogP of 4.24, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,3,6-trifluorophenyl)methoxy]-5-[3-(4-methylpiperidin-1-yl)propylcarbamoylamino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 139915990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).