1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea

C27H25F3N4O3S — CID 155814929

IUPAC1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccccc1-c1ccc2nc(NC(=O)Nc3ccc(CN4CCOCC4)c(C(F)(F)F)c3)sc2c1
InChIInChI=1S/C27H25F3N4O3S/c1-36-23-5-3-2-4-20(23)17-7-9-22-24(14-17)38-26(32-22)33-25(35)31-19-8-6-18(21(15-19)27(28,29)30)16-34-10-12-37-13-11-34/h2-9,14-15H,10-13,16H2,1H3,(H2,31,32,33,35)
InChIKeyQROOYMBWTNSPEH-UHFFFAOYSA-N
MW542.58 g/mol
LogP6.47
Rot. Bonds6

About 1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea

1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea (PubChem CID 155814929) has the molecular formula C27H25F3N4O3S and a molecular weight of 542.58 g/mol. Its IUPAC name is 1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea
PubChem CID155814929
Molecular FormulaC27H25F3N4O3S
Molecular Weight542.58 g/mol
Exact Mass542.16
IUPAC Name1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea
SMILESCOc1ccccc1-c1ccc2nc(NC(=O)Nc3ccc(CN4CCOCC4)c(C(F)(F)F)c3)sc2c1
InChIInChI=1S/C27H25F3N4O3S/c1-36-23-5-3-2-4-20(23)17-7-9-22-24(14-17)38-26(32-22)33-25(35)31-19-8-6-18(21(15-19)27(28,29)30)16-34-10-12-37-13-11-34/h2-9,14-15H,10-13,16H2,1H3,(H2,31,32,33,35)
InChIKeyQROOYMBWTNSPEH-UHFFFAOYSA-N
XLogP6.47
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.58
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea (CID 155814929) is 1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea is COc1ccccc1-c1ccc2nc(NC(=O)Nc3ccc(CN4CCOCC4)c(C(F)(F)F)c3)sc2c1.
What is the InChIKey of 1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
The InChIKey is QROOYMBWTNSPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O3S/c1-36-23-5-3-2-4-20(23)17-7-9-22-24(14-17)38-26(32-22)33-25(35)31-19-8-6-18(21(15-19)27(28,29)30)16-34-10-12-37-13-11-34/h2-9,14-15H,10-13,16H2,1H3,(H2,31,32,33,35).
What are the key properties of 1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea?
1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea has a molecular weight of 542.58 g/mol, XLogP of 6.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-methoxyphenyl)-1,3-benzothiazol-2-yl]-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 155814929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).