1-ethyl-3-[6-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

C19H22FN7OS — CID 42634548

IUPAC1-ethyl-3-[6-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCN(C)CC4)nc3)c(F)cc2s1
InChIInChI=1S/C19H22FN7OS/c1-3-21-18(28)25-19-24-15-8-13(14(20)9-16(15)29-19)12-10-22-17(23-11-12)27-6-4-26(2)5-7-27/h8-11H,3-7H2,1-2H3,(H2,21,24,25,28)
InChIKeyCJEOICZZUAJJTM-UHFFFAOYSA-N
MW415.50 g/mol
LogP2.79
Rot. Bonds4

About 1-ethyl-3-[6-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea

1-ethyl-3-[6-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (PubChem CID 42634548) has the molecular formula C19H22FN7OS and a molecular weight of 415.50 g/mol. Its IUPAC name is 1-ethyl-3-[6-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[6-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
PubChem CID42634548
Molecular FormulaC19H22FN7OS
Molecular Weight415.50 g/mol
Exact Mass415.16
IUPAC Name1-ethyl-3-[6-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2cc(-c3cnc(N4CCN(C)CC4)nc3)c(F)cc2s1
InChIInChI=1S/C19H22FN7OS/c1-3-21-18(28)25-19-24-15-8-13(14(20)9-16(15)29-19)12-10-22-17(23-11-12)27-6-4-26(2)5-7-27/h8-11H,3-7H2,1-2H3,(H2,21,24,25,28)
InChIKeyCJEOICZZUAJJTM-UHFFFAOYSA-N
XLogP2.79
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.50
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[6-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[6-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea (CID 42634548) is 1-ethyl-3-[6-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[6-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[6-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is CCNC(=O)Nc1nc2cc(-c3cnc(N4CCN(C)CC4)nc3)c(F)cc2s1.
What is the InChIKey of 1-ethyl-3-[6-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
The InChIKey is CJEOICZZUAJJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22FN7OS/c1-3-21-18(28)25-19-24-15-8-13(14(20)9-16(15)29-19)12-10-22-17(23-11-12)27-6-4-26(2)5-7-27/h8-11H,3-7H2,1-2H3,(H2,21,24,25,28).
What are the key properties of 1-ethyl-3-[6-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea?
1-ethyl-3-[6-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea has a molecular weight of 415.50 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[6-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-1,3-benzothiazol-2-yl]urea is sourced from PubChem (CID 42634548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).