3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(2-hydroxy-4-morpholin-4-yl-4-oxobutyl)carbamoylamino]-1,2-thiazole-4-carboxamide

C20H22BrF2N5O6S — CID 11387630

IUPAC3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(2-hydroxy-4-morpholin-4-yl-4-oxobutyl)carbamoylamino]-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCC(O)CC(=O)N1CCOCC1
InChIInChI=1S/C20H22BrF2N5O6S/c21-10-5-13(22)12(14(23)6-10)9-34-18-16(17(24)31)19(35-27-18)26-20(32)25-8-11(29)7-15(30)28-1-3-33-4-2-28/h5-6,11,29H,1-4,7-9H2,(H2,24,31)(H2,25,26,32)
InChIKeyINRIWGYMXAQOMF-UHFFFAOYSA-N
MW578.39 g/mol
LogP1.59
Rot. Bonds9

About 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(2-hydroxy-4-morpholin-4-yl-4-oxobutyl)carbamoylamino]-1,2-thiazole-4-carboxamide

3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(2-hydroxy-4-morpholin-4-yl-4-oxobutyl)carbamoylamino]-1,2-thiazole-4-carboxamide (PubChem CID 11387630) has the molecular formula C20H22BrF2N5O6S and a molecular weight of 578.39 g/mol. Its IUPAC name is 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(2-hydroxy-4-morpholin-4-yl-4-oxobutyl)carbamoylamino]-1,2-thiazole-4-carboxamide.

Molecular Properties

Compound Name3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(2-hydroxy-4-morpholin-4-yl-4-oxobutyl)carbamoylamino]-1,2-thiazole-4-carboxamide
PubChem CID11387630
Molecular FormulaC20H22BrF2N5O6S
Molecular Weight578.39 g/mol
Exact Mass577.04
IUPAC Name3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(2-hydroxy-4-morpholin-4-yl-4-oxobutyl)carbamoylamino]-1,2-thiazole-4-carboxamide
SMILESNC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCC(O)CC(=O)N1CCOCC1
InChIInChI=1S/C20H22BrF2N5O6S/c21-10-5-13(22)12(14(23)6-10)9-34-18-16(17(24)31)19(35-27-18)26-20(32)25-8-11(29)7-15(30)28-1-3-33-4-2-28/h5-6,11,29H,1-4,7-9H2,(H2,24,31)(H2,25,26,32)
InChIKeyINRIWGYMXAQOMF-UHFFFAOYSA-N
XLogP1.59
TPSA156.11 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.39
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(2-hydroxy-4-morpholin-4-yl-4-oxobutyl)carbamoylamino]-1,2-thiazole-4-carboxamide?
The IUPAC name of 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(2-hydroxy-4-morpholin-4-yl-4-oxobutyl)carbamoylamino]-1,2-thiazole-4-carboxamide (CID 11387630) is 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(2-hydroxy-4-morpholin-4-yl-4-oxobutyl)carbamoylamino]-1,2-thiazole-4-carboxamide.
What is the SMILES notation for 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(2-hydroxy-4-morpholin-4-yl-4-oxobutyl)carbamoylamino]-1,2-thiazole-4-carboxamide?
The canonical SMILES for 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(2-hydroxy-4-morpholin-4-yl-4-oxobutyl)carbamoylamino]-1,2-thiazole-4-carboxamide is NC(=O)c1c(OCc2c(F)cc(Br)cc2F)nsc1NC(=O)NCC(O)CC(=O)N1CCOCC1.
What is the InChIKey of 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(2-hydroxy-4-morpholin-4-yl-4-oxobutyl)carbamoylamino]-1,2-thiazole-4-carboxamide?
The InChIKey is INRIWGYMXAQOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF2N5O6S/c21-10-5-13(22)12(14(23)6-10)9-34-18-16(17(24)31)19(35-27-18)26-20(32)25-8-11(29)7-15(30)28-1-3-33-4-2-28/h5-6,11,29H,1-4,7-9H2,(H2,24,31)(H2,25,26,32).
What are the key properties of 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(2-hydroxy-4-morpholin-4-yl-4-oxobutyl)carbamoylamino]-1,2-thiazole-4-carboxamide?
3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(2-hydroxy-4-morpholin-4-yl-4-oxobutyl)carbamoylamino]-1,2-thiazole-4-carboxamide has a molecular weight of 578.39 g/mol, XLogP of 1.59, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,6-difluorophenyl)methoxy]-5-[(2-hydroxy-4-morpholin-4-yl-4-oxobutyl)carbamoylamino]-1,2-thiazole-4-carboxamide is sourced from PubChem (CID 11387630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).