1-ethyl-3-[4-fluoro-5-[4-(morpholin-4-ylmethyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

C26H26FN5O2S — CID 86654980

IUPAC1-ethyl-3-[4-fluoro-5-[4-(morpholin-4-ylmethyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(CN4CCOCC4)cc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C26H26FN5O2S/c1-2-28-25(33)31-26-30-23-22(27)19(15-20(24(23)35-26)21-5-3-4-10-29-21)18-8-6-17(7-9-18)16-32-11-13-34-14-12-32/h3-10,15H,2,11-14,16H2,1H3,(H2,28,30,31,33)
InChIKeyZIGZFYAZZNCZDY-UHFFFAOYSA-N
MW491.59 g/mol
LogP5.14
Rot. Bonds6

About 1-ethyl-3-[4-fluoro-5-[4-(morpholin-4-ylmethyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[4-fluoro-5-[4-(morpholin-4-ylmethyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 86654980) has the molecular formula C26H26FN5O2S and a molecular weight of 491.59 g/mol. Its IUPAC name is 1-ethyl-3-[4-fluoro-5-[4-(morpholin-4-ylmethyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-fluoro-5-[4-(morpholin-4-ylmethyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
PubChem CID86654980
Molecular FormulaC26H26FN5O2S
Molecular Weight491.59 g/mol
Exact Mass491.18
IUPAC Name1-ethyl-3-[4-fluoro-5-[4-(morpholin-4-ylmethyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(CN4CCOCC4)cc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C26H26FN5O2S/c1-2-28-25(33)31-26-30-23-22(27)19(15-20(24(23)35-26)21-5-3-4-10-29-21)18-8-6-17(7-9-18)16-32-11-13-34-14-12-32/h3-10,15H,2,11-14,16H2,1H3,(H2,28,30,31,33)
InChIKeyZIGZFYAZZNCZDY-UHFFFAOYSA-N
XLogP5.14
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.59
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-fluoro-5-[4-(morpholin-4-ylmethyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[4-fluoro-5-[4-(morpholin-4-ylmethyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (CID 86654980) is 1-ethyl-3-[4-fluoro-5-[4-(morpholin-4-ylmethyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-fluoro-5-[4-(morpholin-4-ylmethyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-fluoro-5-[4-(morpholin-4-ylmethyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2c(F)c(-c3ccc(CN4CCOCC4)cc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[4-fluoro-5-[4-(morpholin-4-ylmethyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The InChIKey is ZIGZFYAZZNCZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O2S/c1-2-28-25(33)31-26-30-23-22(27)19(15-20(24(23)35-26)21-5-3-4-10-29-21)18-8-6-17(7-9-18)16-32-11-13-34-14-12-32/h3-10,15H,2,11-14,16H2,1H3,(H2,28,30,31,33).
What are the key properties of 1-ethyl-3-[4-fluoro-5-[4-(morpholin-4-ylmethyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[4-fluoro-5-[4-(morpholin-4-ylmethyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 491.59 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-fluoro-5-[4-(morpholin-4-ylmethyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 86654980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).