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

C28H31N7O2S — CID 24889213

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCN1CCN(c2ccc3c(c2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1
InChIInChI=1S/C28H31N7O2S/c1-28(2,3)24-16-25(32-37-24)31-26(36)29-19-7-5-18(6-8-19)21-17-35-22-10-9-20(15-23(22)38-27(35)30-21)34-13-11-33(4)12-14-34/h5-10,15-17H,11-14H2,1-4H3,(H2,29,31,32,36)
InChIKeyHNKRMPJIWHKDDU-UHFFFAOYSA-N
MW529.67 g/mol
LogP5.90
Rot. Bonds4

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (PubChem CID 24889213) has the molecular formula C28H31N7O2S and a molecular weight of 529.67 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
PubChem CID24889213
Molecular FormulaC28H31N7O2S
Molecular Weight529.67 g/mol
Exact Mass529.23
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCN1CCN(c2ccc3c(c2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1
InChIInChI=1S/C28H31N7O2S/c1-28(2,3)24-16-25(32-37-24)31-26(36)29-19-7-5-18(6-8-19)21-17-35-22-10-9-20(15-23(22)38-27(35)30-21)34-13-11-33(4)12-14-34/h5-10,15-17H,11-14H2,1-4H3,(H2,29,31,32,36)
InChIKeyHNKRMPJIWHKDDU-UHFFFAOYSA-N
XLogP5.90
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.67
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(4-methylpiperazin-1-yl)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-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (CID 24889213) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)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-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is CN1CCN(c2ccc3c(c2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
The InChIKey is HNKRMPJIWHKDDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O2S/c1-28(2,3)24-16-25(32-37-24)31-26(36)29-19-7-5-18(6-8-19)21-17-35-22-10-9-20(15-23(22)38-27(35)30-21)34-13-11-33(4)12-14-34/h5-10,15-17H,11-14H2,1-4H3,(H2,29,31,32,36).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea has a molecular weight of 529.67 g/mol, XLogP of 5.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(4-methylpiperazin-1-yl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is sourced from PubChem (CID 24889213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).