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

C30H34N6O4S — CID 24890758

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCCN5CCOCC5)ccc34)cc2)no1
InChIInChI=1S/C30H34N6O4S/c1-30(2,3)26-18-27(34-40-26)33-28(37)31-21-7-5-20(6-8-21)23-19-36-24-10-9-22(17-25(24)41-29(36)32-23)39-14-4-11-35-12-15-38-16-13-35/h5-10,17-19H,4,11-16H2,1-3H3,(H2,31,33,34,37)
InChIKeyXTYUOUZSHKXIKJ-UHFFFAOYSA-N
MW574.71 g/mol
LogP6.25
Rot. Bonds8

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (PubChem CID 24890758) has the molecular formula C30H34N6O4S and a molecular weight of 574.71 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
PubChem CID24890758
Molecular FormulaC30H34N6O4S
Molecular Weight574.71 g/mol
Exact Mass574.24
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCCN5CCOCC5)ccc34)cc2)no1
InChIInChI=1S/C30H34N6O4S/c1-30(2,3)26-18-27(34-40-26)33-28(37)31-21-7-5-20(6-8-21)23-19-36-24-10-9-22(17-25(24)41-29(36)32-23)39-14-4-11-35-12-15-38-16-13-35/h5-10,17-19H,4,11-16H2,1-3H3,(H2,31,33,34,37)
InChIKeyXTYUOUZSHKXIKJ-UHFFFAOYSA-N
XLogP6.25
TPSA106.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.71
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (CID 24890758) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(-c3cn4c(n3)sc3cc(OCCCN5CCOCC5)ccc34)cc2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
The InChIKey is XTYUOUZSHKXIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O4S/c1-30(2,3)26-18-27(34-40-26)33-28(37)31-21-7-5-20(6-8-21)23-19-36-24-10-9-22(17-25(24)41-29(36)32-23)39-14-4-11-35-12-15-38-16-13-35/h5-10,17-19H,4,11-16H2,1-3H3,(H2,31,33,34,37).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea has a molecular weight of 574.71 g/mol, XLogP of 6.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(3-morpholin-4-ylpropoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is sourced from PubChem (CID 24890758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).