1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

C27H27FN6O2S — CID 44600222

IUPAC1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(C(=O)N4CCN(C)CC4)cc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C27H27FN6O2S/c1-3-29-26(36)32-27-31-23-22(28)19(16-20(24(23)37-27)21-6-4-5-11-30-21)17-7-9-18(10-8-17)25(35)34-14-12-33(2)13-15-34/h4-11,16H,3,12-15H2,1-2H3,(H2,29,31,32,36)
InChIKeyLHTDCRIMOBSIJY-UHFFFAOYSA-N
MW518.62 g/mol
LogP4.69
Rot. Bonds5

About 1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (PubChem CID 44600222) has the molecular formula C27H27FN6O2S and a molecular weight of 518.62 g/mol. Its IUPAC name is 1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
PubChem CID44600222
Molecular FormulaC27H27FN6O2S
Molecular Weight518.62 g/mol
Exact Mass518.19
IUPAC Name1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(F)c(-c3ccc(C(=O)N4CCN(C)CC4)cc3)cc(-c3ccccn3)c2s1
InChIInChI=1S/C27H27FN6O2S/c1-3-29-26(36)32-27-31-23-22(28)19(16-20(24(23)37-27)21-6-4-5-11-30-21)17-7-9-18(10-8-17)25(35)34-14-12-33(2)13-15-34/h4-11,16H,3,12-15H2,1-2H3,(H2,29,31,32,36)
InChIKeyLHTDCRIMOBSIJY-UHFFFAOYSA-N
XLogP4.69
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.62
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea (CID 44600222) is 1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2c(F)c(-c3ccc(C(=O)N4CCN(C)CC4)cc3)cc(-c3ccccn3)c2s1.
What is the InChIKey of 1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
The InChIKey is LHTDCRIMOBSIJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O2S/c1-3-29-26(36)32-27-31-23-22(28)19(16-20(24(23)37-27)21-6-4-5-11-30-21)17-7-9-18(10-8-17)25(35)34-14-12-33(2)13-15-34/h4-11,16H,3,12-15H2,1-2H3,(H2,29,31,32,36).
What are the key properties of 1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea has a molecular weight of 518.62 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-fluoro-5-[4-(4-methylpiperazine-1-carbonyl)phenyl]-7-pyridin-2-yl-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 44600222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).