1-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

C28H29FN6O4S — CID 52934598

IUPAC1-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCC(C)(F)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)on1
InChIInChI=1S/C28H29FN6O4S/c1-28(2,29)24-16-25(39-33-24)32-26(36)30-19-5-3-18(4-6-19)21-17-35-22-8-7-20(15-23(22)40-27(35)31-21)38-14-11-34-9-12-37-13-10-34/h3-8,15-17H,9-14H2,1-2H3,(H2,30,32,36)
InChIKeyQHSPJXMDNHYOJA-UHFFFAOYSA-N
MW564.64 g/mol
LogP5.76
Rot. Bonds8

About 1-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea

1-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (PubChem CID 52934598) has the molecular formula C28H29FN6O4S and a molecular weight of 564.64 g/mol. Its IUPAC name is 1-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
PubChem CID52934598
Molecular FormulaC28H29FN6O4S
Molecular Weight564.64 g/mol
Exact Mass564.20
IUPAC Name1-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCC(C)(F)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)on1
InChIInChI=1S/C28H29FN6O4S/c1-28(2,29)24-16-25(39-33-24)32-26(36)30-19-5-3-18(4-6-19)21-17-35-22-8-7-20(15-23(22)40-27(35)31-21)38-14-11-34-9-12-37-13-10-34/h3-8,15-17H,9-14H2,1-2H3,(H2,30,32,36)
InChIKeyQHSPJXMDNHYOJA-UHFFFAOYSA-N
XLogP5.76
TPSA106.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.64
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
The IUPAC name of 1-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (CID 52934598) is 1-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea.
What is the SMILES notation for 1-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
The canonical SMILES for 1-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is CC(C)(F)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCN5CCOCC5)ccc34)cc2)on1.
What is the InChIKey of 1-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
The InChIKey is QHSPJXMDNHYOJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O4S/c1-28(2,29)24-16-25(39-33-24)32-26(36)30-19-5-3-18(4-6-19)21-17-35-22-8-7-20(15-23(22)40-27(35)31-21)38-14-11-34-9-12-37-13-10-34/h3-8,15-17H,9-14H2,1-2H3,(H2,30,32,36).
What are the key properties of 1-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
1-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea has a molecular weight of 564.64 g/mol, XLogP of 5.76, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-fluoropropan-2-yl)-1,2-oxazol-5-yl]-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is sourced from PubChem (CID 52934598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).