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

C32H37N7O3S — CID 44598717

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCCN1CCN(C(=O)CCc2ccc3c(c2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1
InChIInChI=1S/C32H37N7O3S/c1-5-37-14-16-38(17-15-37)29(40)13-7-21-6-12-25-26(18-21)43-31-34-24(20-39(25)31)22-8-10-23(11-9-22)33-30(41)35-28-19-27(42-36-28)32(2,3)4/h6,8-12,18-20H,5,7,13-17H2,1-4H3,(H2,33,35,36,41)
InChIKeyJLRYCVLRKWBMOL-UHFFFAOYSA-N
MW599.76 g/mol
LogP6.24
Rot. Bonds7

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (PubChem CID 44598717) has the molecular formula C32H37N7O3S and a molecular weight of 599.76 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]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-(4-ethylpiperazin-1-yl)-3-oxopropyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
PubChem CID44598717
Molecular FormulaC32H37N7O3S
Molecular Weight599.76 g/mol
Exact Mass599.27
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCCN1CCN(C(=O)CCc2ccc3c(c2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1
InChIInChI=1S/C32H37N7O3S/c1-5-37-14-16-38(17-15-37)29(40)13-7-21-6-12-25-26(18-21)43-31-34-24(20-39(25)31)22-8-10-23(11-9-22)33-30(41)35-28-19-27(42-36-28)32(2,3)4/h6,8-12,18-20H,5,7,13-17H2,1-4H3,(H2,33,35,36,41)
InChIKeyJLRYCVLRKWBMOL-UHFFFAOYSA-N
XLogP6.24
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.76
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]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-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]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-(4-ethylpiperazin-1-yl)-3-oxopropyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (CID 44598717) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]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-(4-ethylpiperazin-1-yl)-3-oxopropyl]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-(4-ethylpiperazin-1-yl)-3-oxopropyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is CCN1CCN(C(=O)CCc2ccc3c(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-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
The InChIKey is JLRYCVLRKWBMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O3S/c1-5-37-14-16-38(17-15-37)29(40)13-7-21-6-12-25-26(18-21)43-31-34-24(20-39(25)31)22-8-10-23(11-9-22)33-30(41)35-28-19-27(42-36-28)32(2,3)4/h6,8-12,18-20H,5,7,13-17H2,1-4H3,(H2,33,35,36,41).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea has a molecular weight of 599.76 g/mol, XLogP of 6.24, 7 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-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is sourced from PubChem (CID 44598717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).