1-ethyl-3-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[6-fluoro-5-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-1,3-benzothiazol-2-yl]urea

C37H39F2N9O5S2 — CID 158008842

IUPAC1-ethyl-3-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[6-fluoro-5-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3ccn(C)c(=O)c3)c(F)cc2s1.CCNC(=O)Nc1nc2cc(-c3ccn(CCN4CCOCC4)c(=O)c3)c(F)cc2s1
InChIInChI=1S/C21H24FN5O3S.C16H15FN4O2S/c1-2-23-20(29)25-21-24-17-12-15(16(22)13-18(17)31-21)14-3-4-27(19(28)11-14)6-5-26-7-9-30-10-8-26;1-3-18-15(23)20-16-19-12-7-10(11(17)8-13(12)24-16)9-4-5-21(2)14(22)6-9/h3-4,11-13H,2,5-10H2,1H3,(H2,23,24,25,29);4-8H,3H2,1-2H3,(H2,18,19,20,23)
InChIKeyFEQCAFWHKNGPCP-UHFFFAOYSA-N
MW791.91 g/mol
LogP5.68
Rot. Bonds9

About 1-ethyl-3-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[6-fluoro-5-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[6-fluoro-5-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-1,3-benzothiazol-2-yl]urea (PubChem CID 158008842) has the molecular formula C37H39F2N9O5S2 and a molecular weight of 791.91 g/mol. Its IUPAC name is 1-ethyl-3-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[6-fluoro-5-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[6-fluoro-5-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-1,3-benzothiazol-2-yl]urea
PubChem CID158008842
Molecular FormulaC37H39F2N9O5S2
Molecular Weight791.91 g/mol
Exact Mass791.25
IUPAC Name1-ethyl-3-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[6-fluoro-5-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3ccn(C)c(=O)c3)c(F)cc2s1.CCNC(=O)Nc1nc2cc(-c3ccn(CCN4CCOCC4)c(=O)c3)c(F)cc2s1
InChIInChI=1S/C21H24FN5O3S.C16H15FN4O2S/c1-2-23-20(29)25-21-24-17-12-15(16(22)13-18(17)31-21)14-3-4-27(19(28)11-14)6-5-26-7-9-30-10-8-26;1-3-18-15(23)20-16-19-12-7-10(11(17)8-13(12)24-16)9-4-5-21(2)14(22)6-9/h3-4,11-13H,2,5-10H2,1H3,(H2,23,24,25,29);4-8H,3H2,1-2H3,(H2,18,19,20,23)
InChIKeyFEQCAFWHKNGPCP-UHFFFAOYSA-N
XLogP5.68
TPSA164.51 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500791.91
LogP ≤ 55.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 1-ethyl-3-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[6-fluoro-5-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-1,3-benzothiazol-2-yl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[(3R)-oxolan-3-yl]oxy-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
CID 72713519
1-ethyl-3-[6-[1-(2-methoxyethyl)-2-oxo-4-pyridinyl]-5-[[(3S)-oxolan-3-yl]amino]-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
CID 72713520
1-[6-(2-ethoxyphenyl)-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 71655731
CID 89172846
CID 89172846
2-[4-[2-(ethylcarbamoylamino)-6-fluoro-1,3-benzothiazol-5-yl]pyrazol-1-yl]propanoic acid
CID 89465051
N-(6-chloro-1,3-benzothiazol-2-yl)-3-morpholin-4-ylpropanamide
CID 110688525
1-[6-[1-(2,6-difluoro-3-methylphenyl)ethoxy]-1,3-benzothiazol-2-yl]-3-(2-morpholin-4-ylethyl)urea
CID 87480343
ethyl 2-[5-[2-(ethylcarbamoylamino)-1,3-benzothiazol-5-yl]-2-oxo-1-pyridinyl]acetate
CID 87553673
1-ethyl-3-(5-hydroxy-6-methyl-1,3-benzothiazol-2-yl)urea
CID 59603073
N-(6-methyl-1,3-benzothiazol-2-yl)-4-morpholin-4-ylbutanamide
CID 59725477
1-ethyl-3-(6-phenyl-1,3-benzothiazol-2-yl)urea
CID 71655663
1-ethyl-3-[6-(6-fluoro-3-pyridinyl)-5-(oxan-4-ylmethoxy)-[1,3]thiazolo[5,4-b]pyridin-2-yl]urea
CID 59352830

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[6-fluoro-5-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[6-fluoro-5-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-1,3-benzothiazol-2-yl]urea (CID 158008842) is 1-ethyl-3-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[6-fluoro-5-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[6-fluoro-5-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[6-fluoro-5-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3ccn(C)c(=O)c3)c(F)cc2s1.CCNC(=O)Nc1nc2cc(-c3ccn(CCN4CCOCC4)c(=O)c3)c(F)cc2s1.
What is the InChIKey of 1-ethyl-3-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[6-fluoro-5-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is FEQCAFWHKNGPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S.C16H15FN4O2S/c1-2-23-20(29)25-21-24-17-12-15(16(22)13-18(17)31-21)14-3-4-27(19(28)11-14)6-5-26-7-9-30-10-8-26;1-3-18-15(23)20-16-19-12-7-10(11(17)8-13(12)24-16)9-4-5-21(2)14(22)6-9/h3-4,11-13H,2,5-10H2,1H3,(H2,23,24,25,29);4-8H,3H2,1-2H3,(H2,18,19,20,23).
What are the key properties of 1-ethyl-3-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[6-fluoro-5-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[6-fluoro-5-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 791.91 g/mol, XLogP of 5.68, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-fluoro-5-(1-methyl-2-oxo-4-pyridinyl)-1,3-benzothiazol-2-yl]urea;1-ethyl-3-[6-fluoro-5-[1-(2-morpholin-4-ylethyl)-2-oxo-4-pyridinyl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 158008842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).