1-(2-amino-1,3-benzothiazol-6-yl)-3-(3-bromo-4-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea

C20H21BrFN5O2S — CID 162383166

IUPAC1-(2-amino-1,3-benzothiazol-6-yl)-3-(3-bromo-4-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea
SMILESNc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(F)c(Br)c3)cc2s1
InChIInChI=1S/C20H21BrFN5O2S/c21-15-11-13(1-3-16(15)22)24-20(28)27(6-5-26-7-9-29-10-8-26)14-2-4-17-18(12-14)30-19(23)25-17/h1-4,11-12H,5-10H2,(H2,23,25)(H,24,28)
InChIKeyFIORNQUULAYLDO-UHFFFAOYSA-N
MW494.39 g/mol
LogP4.15
Rot. Bonds5

About 1-(2-amino-1,3-benzothiazol-6-yl)-3-(3-bromo-4-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea

1-(2-amino-1,3-benzothiazol-6-yl)-3-(3-bromo-4-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea (PubChem CID 162383166) has the molecular formula C20H21BrFN5O2S and a molecular weight of 494.39 g/mol. Its IUPAC name is 1-(2-amino-1,3-benzothiazol-6-yl)-3-(3-bromo-4-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-(2-amino-1,3-benzothiazol-6-yl)-3-(3-bromo-4-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea
PubChem CID162383166
Molecular FormulaC20H21BrFN5O2S
Molecular Weight494.39 g/mol
Exact Mass493.06
IUPAC Name1-(2-amino-1,3-benzothiazol-6-yl)-3-(3-bromo-4-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea
SMILESNc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(F)c(Br)c3)cc2s1
InChIInChI=1S/C20H21BrFN5O2S/c21-15-11-13(1-3-16(15)22)24-20(28)27(6-5-26-7-9-29-10-8-26)14-2-4-17-18(12-14)30-19(23)25-17/h1-4,11-12H,5-10H2,(H2,23,25)(H,24,28)
InChIKeyFIORNQUULAYLDO-UHFFFAOYSA-N
XLogP4.15
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.39
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(3-bromo-4-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(3-bromo-4-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea (CID 162383166) is 1-(2-amino-1,3-benzothiazol-6-yl)-3-(3-bromo-4-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-(2-amino-1,3-benzothiazol-6-yl)-3-(3-bromo-4-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-(2-amino-1,3-benzothiazol-6-yl)-3-(3-bromo-4-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea is Nc1nc2ccc(N(CCN3CCOCC3)C(=O)Nc3ccc(F)c(Br)c3)cc2s1.
What is the InChIKey of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(3-bromo-4-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea?
The InChIKey is FIORNQUULAYLDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrFN5O2S/c21-15-11-13(1-3-16(15)22)24-20(28)27(6-5-26-7-9-29-10-8-26)14-2-4-17-18(12-14)30-19(23)25-17/h1-4,11-12H,5-10H2,(H2,23,25)(H,24,28).
What are the key properties of 1-(2-amino-1,3-benzothiazol-6-yl)-3-(3-bromo-4-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea?
1-(2-amino-1,3-benzothiazol-6-yl)-3-(3-bromo-4-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea has a molecular weight of 494.39 g/mol, XLogP of 4.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-1,3-benzothiazol-6-yl)-3-(3-bromo-4-fluorophenyl)-1-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 162383166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).