1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

C26H26F3N7O3S — CID 118520943

IUPAC1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(O)C(F)(F)F)nc3)cc(-c3cc(CN4CCOCC4)ccn3)c2s1
InChIInChI=1S/C26H26F3N7O3S/c1-2-30-24(38)35-25-34-20-11-16(17-12-32-23(33-13-17)22(37)26(27,28)29)10-18(21(20)40-25)19-9-15(3-4-31-19)14-36-5-7-39-8-6-36/h3-4,9-13,22,37H,2,5-8,14H2,1H3,(H2,30,34,35,38)
InChIKeyXKVUNITVOYSNIO-UHFFFAOYSA-N
MW573.60 g/mol
LogP4.38
Rot. Bonds7

About 1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (PubChem CID 118520943) has the molecular formula C26H26F3N7O3S and a molecular weight of 573.60 g/mol. Its IUPAC name is 1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
PubChem CID118520943
Molecular FormulaC26H26F3N7O3S
Molecular Weight573.60 g/mol
Exact Mass573.18
IUPAC Name1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(C(O)C(F)(F)F)nc3)cc(-c3cc(CN4CCOCC4)ccn3)c2s1
InChIInChI=1S/C26H26F3N7O3S/c1-2-30-24(38)35-25-34-20-11-16(17-12-32-23(33-13-17)22(37)26(27,28)29)10-18(21(20)40-25)19-9-15(3-4-31-19)14-36-5-7-39-8-6-36/h3-4,9-13,22,37H,2,5-8,14H2,1H3,(H2,30,34,35,38)
InChIKeyXKVUNITVOYSNIO-UHFFFAOYSA-N
XLogP4.38
TPSA125.39 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (CID 118520943) is 1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(C(O)C(F)(F)F)nc3)cc(-c3cc(CN4CCOCC4)ccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is XKVUNITVOYSNIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N7O3S/c1-2-30-24(38)35-25-34-20-11-16(17-12-32-23(33-13-17)22(37)26(27,28)29)10-18(21(20)40-25)19-9-15(3-4-31-19)14-36-5-7-39-8-6-36/h3-4,9-13,22,37H,2,5-8,14H2,1H3,(H2,30,34,35,38).
What are the key properties of 1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 573.60 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[7-[4-(morpholin-4-ylmethyl)-2-pyridinyl]-5-[2-(2,2,2-trifluoro-1-hydroxyethyl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 118520943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).