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

C31H36ClN7O3S — CID 66592742

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride
SMILESCCN1CCN(C(=O)Cc2ccc3c(c2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1.Cl
InChIInChI=1S/C31H35N7O3S.ClH/c1-5-36-12-14-37(15-13-36)28(39)17-20-6-11-24-25(16-20)42-30-33-23(19-38(24)30)21-7-9-22(10-8-21)32-29(40)34-27-18-26(41-35-27)31(2,3)4;/h6-11,16,18-19H,5,12-15,17H2,1-4H3,(H2,32,34,35,40);1H
InChIKeyJHGCWNCWNNAWCM-UHFFFAOYSA-N
MW622.20 g/mol
LogP6.27
Rot. Bonds6

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

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride (PubChem CID 66592742) has the molecular formula C31H36ClN7O3S and a molecular weight of 622.20 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride
PubChem CID66592742
Molecular FormulaC31H36ClN7O3S
Molecular Weight622.20 g/mol
Exact Mass621.23
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride
SMILESCCN1CCN(C(=O)Cc2ccc3c(c2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1.Cl
InChIInChI=1S/C31H35N7O3S.ClH/c1-5-36-12-14-37(15-13-36)28(39)17-20-6-11-24-25(16-20)42-30-33-23(19-38(24)30)21-7-9-22(10-8-21)32-29(40)34-27-18-26(41-35-27)31(2,3)4;/h6-11,16,18-19H,5,12-15,17H2,1-4H3,(H2,32,34,35,40);1H
InChIKeyJHGCWNCWNNAWCM-UHFFFAOYSA-N
XLogP6.27
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.20
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride 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-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride (CID 66592742) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride is CCN1CCN(C(=O)Cc2ccc3c(c2)sc2nc(-c4ccc(NC(=O)Nc5cc(C(C)(C)C)on5)cc4)cn23)CC1.Cl.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride?
The InChIKey is JHGCWNCWNNAWCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3S.ClH/c1-5-36-12-14-37(15-13-36)28(39)17-20-6-11-24-25(16-20)42-30-33-23(19-38(24)30)21-7-9-22(10-8-21)32-29(40)34-27-18-26(41-35-27)31(2,3)4;/h6-11,16,18-19H,5,12-15,17H2,1-4H3,(H2,32,34,35,40);1H.
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride has a molecular weight of 622.20 g/mol, XLogP of 6.27, 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-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride is sourced from PubChem (CID 66592742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).