1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea

C24H25F2N7O2S — CID 44601017

IUPAC1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(F)c(-c3cnn(CCN4CCOCC4)c3)cc(-c3ncccc3F)c2s1
InChIInChI=1S/C24H25F2N7O2S/c1-2-27-23(34)31-24-30-21-19(26)16(12-17(22(21)36-24)20-18(25)4-3-5-28-20)15-13-29-33(14-15)7-6-32-8-10-35-11-9-32/h3-5,12-14H,2,6-11H2,1H3,(H2,27,30,31,34)
InChIKeyFNIXXSGJGHFPEA-UHFFFAOYSA-N
MW513.57 g/mol
LogP3.97
Rot. Bonds7

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

1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea (PubChem CID 44601017) has the molecular formula C24H25F2N7O2S and a molecular weight of 513.57 g/mol. Its IUPAC name is 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea
PubChem CID44601017
Molecular FormulaC24H25F2N7O2S
Molecular Weight513.57 g/mol
Exact Mass513.18
IUPAC Name1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(F)c(-c3cnn(CCN4CCOCC4)c3)cc(-c3ncccc3F)c2s1
InChIInChI=1S/C24H25F2N7O2S/c1-2-27-23(34)31-24-30-21-19(26)16(12-17(22(21)36-24)20-18(25)4-3-5-28-20)15-13-29-33(14-15)7-6-32-8-10-35-11-9-32/h3-5,12-14H,2,6-11H2,1H3,(H2,27,30,31,34)
InChIKeyFNIXXSGJGHFPEA-UHFFFAOYSA-N
XLogP3.97
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.57
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea (CID 44601017) is 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2c(F)c(-c3cnn(CCN4CCOCC4)c3)cc(-c3ncccc3F)c2s1.
What is the InChIKey of 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is FNIXXSGJGHFPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N7O2S/c1-2-27-23(34)31-24-30-21-19(26)16(12-17(22(21)36-24)20-18(25)4-3-5-28-20)15-13-29-33(14-15)7-6-32-8-10-35-11-9-32/h3-5,12-14H,2,6-11H2,1H3,(H2,27,30,31,34).
What are the key properties of 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 513.57 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-fluoro-7-(3-fluoro-2-pyridinyl)-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 44601017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).