1-ethyl-3-[4-fluoro-5-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

C26H28FN7O2S — CID 44600067

IUPAC1-ethyl-3-[4-fluoro-5-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(NCCN4CCOCC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C26H28FN7O2S/c1-2-28-25(35)33-26-32-23-22(27)18(15-19(24(23)37-26)20-5-3-4-8-29-20)17-6-7-21(31-16-17)30-9-10-34-11-13-36-14-12-34/h3-8,15-16H,2,9-14H2,1H3,(H,30,31)(H2,28,32,33,35)
InChIKeyUTPSBJUUKOUKEL-UHFFFAOYSA-N
MW521.62 g/mol
LogP4.44
Rot. Bonds8

About 1-ethyl-3-[4-fluoro-5-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[4-fluoro-5-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 44600067) has the molecular formula C26H28FN7O2S and a molecular weight of 521.62 g/mol. Its IUPAC name is 1-ethyl-3-[4-fluoro-5-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-fluoro-5-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
PubChem CID44600067
Molecular FormulaC26H28FN7O2S
Molecular Weight521.62 g/mol
Exact Mass521.20
IUPAC Name1-ethyl-3-[4-fluoro-5-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(NCCN4CCOCC4)nc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C26H28FN7O2S/c1-2-28-25(35)33-26-32-23-22(27)18(15-19(24(23)37-26)20-5-3-4-8-29-20)17-6-7-21(31-16-17)30-9-10-34-11-13-36-14-12-34/h3-8,15-16H,2,9-14H2,1H3,(H,30,31)(H2,28,32,33,35)
InChIKeyUTPSBJUUKOUKEL-UHFFFAOYSA-N
XLogP4.44
TPSA104.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.62
LogP ≤ 54.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-fluoro-5-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[4-fluoro-5-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (CID 44600067) is 1-ethyl-3-[4-fluoro-5-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-fluoro-5-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-fluoro-5-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2c(F)c(-c3ccc(NCCN4CCOCC4)nc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[4-fluoro-5-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The InChIKey is UTPSBJUUKOUKEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O2S/c1-2-28-25(35)33-26-32-23-22(27)18(15-19(24(23)37-26)20-5-3-4-8-29-20)17-6-7-21(31-16-17)30-9-10-34-11-13-36-14-12-34/h3-8,15-16H,2,9-14H2,1H3,(H,30,31)(H2,28,32,33,35).
What are the key properties of 1-ethyl-3-[4-fluoro-5-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[4-fluoro-5-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 521.62 g/mol, XLogP of 4.44, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-fluoro-5-[6-(2-morpholin-4-ylethylamino)-3-pyridinyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 44600067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).