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

C30H35N7O2S — CID 24890756

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(4-ethylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCCN1CCN(Cc2ccc3c(c2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1
InChIInChI=1S/C30H35N7O2S/c1-5-35-12-14-36(15-13-35)18-20-6-11-24-25(16-20)40-29-32-23(19-37(24)29)21-7-9-22(10-8-21)31-28(38)33-27-17-26(39-34-27)30(2,3)4/h6-11,16-17,19H,5,12-15,18H2,1-4H3,(H2,31,33,34,38)
InChIKeyGHQAZOFJLBXOHF-UHFFFAOYSA-N
MW557.72 g/mol
LogP6.28
Rot. Bonds6

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(4-ethylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (PubChem CID 24890756) has the molecular formula C30H35N7O2S and a molecular weight of 557.72 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(4-ethylpiperazin-1-yl)methyl]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-ethylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
PubChem CID24890756
Molecular FormulaC30H35N7O2S
Molecular Weight557.72 g/mol
Exact Mass557.26
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(4-ethylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
SMILESCCN1CCN(Cc2ccc3c(c2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1
InChIInChI=1S/C30H35N7O2S/c1-5-35-12-14-36(15-13-35)18-20-6-11-24-25(16-20)40-29-32-23(19-37(24)29)21-7-9-22(10-8-21)31-28(38)33-27-17-26(39-34-27)30(2,3)4/h6-11,16-17,19H,5,12-15,18H2,1-4H3,(H2,31,33,34,38)
InChIKeyGHQAZOFJLBXOHF-UHFFFAOYSA-N
XLogP6.28
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.72
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-ethylpiperazin-1-yl)methyl]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-ethylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea (CID 24890756) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(4-ethylpiperazin-1-yl)methyl]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-ethylpiperazin-1-yl)methyl]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-ethylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is CCN1CCN(Cc2ccc3c(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-ethylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
The InChIKey is GHQAZOFJLBXOHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2S/c1-5-35-12-14-36(15-13-35)18-20-6-11-24-25(16-20)40-29-32-23(19-37(24)29)21-7-9-22(10-8-21)31-28(38)33-27-17-26(39-34-27)30(2,3)4/h6-11,16-17,19H,5,12-15,18H2,1-4H3,(H2,31,33,34,38).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(4-ethylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(4-ethylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea has a molecular weight of 557.72 g/mol, XLogP of 6.28, 6 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-ethylpiperazin-1-yl)methyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea is sourced from PubChem (CID 24890756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).