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

C24H24FN5O2S2 — CID 87300819

IUPAC1-ethyl-3-[4-fluoro-5-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(F)c(-c3csc(CN4CCOCC4)c3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C24H24FN5O2S2/c1-2-26-23(31)29-24-28-21-20(25)17(12-18(22(21)34-24)19-5-3-4-6-27-19)15-11-16(33-14-15)13-30-7-9-32-10-8-30/h3-6,11-12,14H,2,7-10,13H2,1H3,(H2,26,28,29,31)
InChIKeyOTIQODVDRKRURY-UHFFFAOYSA-N
MW497.62 g/mol
LogP5.20
Rot. Bonds6

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

1-ethyl-3-[4-fluoro-5-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 87300819) has the molecular formula C24H24FN5O2S2 and a molecular weight of 497.62 g/mol. Its IUPAC name is 1-ethyl-3-[4-fluoro-5-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-fluoro-5-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
PubChem CID87300819
Molecular FormulaC24H24FN5O2S2
Molecular Weight497.62 g/mol
Exact Mass497.14
IUPAC Name1-ethyl-3-[4-fluoro-5-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(F)c(-c3csc(CN4CCOCC4)c3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C24H24FN5O2S2/c1-2-26-23(31)29-24-28-21-20(25)17(12-18(22(21)34-24)19-5-3-4-6-27-19)15-11-16(33-14-15)13-30-7-9-32-10-8-30/h3-6,11-12,14H,2,7-10,13H2,1H3,(H2,26,28,29,31)
InChIKeyOTIQODVDRKRURY-UHFFFAOYSA-N
XLogP5.20
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.62
LogP ≤ 55.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-fluoro-5-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[4-fluoro-5-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (CID 87300819) is 1-ethyl-3-[4-fluoro-5-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-fluoro-5-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-fluoro-5-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2c(F)c(-c3csc(CN4CCOCC4)c3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[4-fluoro-5-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The InChIKey is OTIQODVDRKRURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2S2/c1-2-26-23(31)29-24-28-21-20(25)17(12-18(22(21)34-24)19-5-3-4-6-27-19)15-11-16(33-14-15)13-30-7-9-32-10-8-30/h3-6,11-12,14H,2,7-10,13H2,1H3,(H2,26,28,29,31).
What are the key properties of 1-ethyl-3-[4-fluoro-5-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[4-fluoro-5-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 497.62 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-fluoro-5-[5-(morpholin-4-ylmethyl)thiophen-3-yl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 87300819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).