N'-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]methanediamine

C24H25N5O2S — CID 155215032

IUPACN'-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]methanediamine
SMILESCOc1ccc2c(c1)sc1nc(-c3ccc(NCNc4cc(C(C)(C)C)on4)cc3)cn12
InChIInChI=1S/C24H25N5O2S/c1-24(2,3)21-12-22(28-31-21)26-14-25-16-7-5-15(6-8-16)18-13-29-19-10-9-17(30-4)11-20(19)32-23(29)27-18/h5-13,25H,14H2,1-4H3,(H,26,28)
InChIKeyBTSWKDAGKFMZNM-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.99
Rot. Bonds6

About N'-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]methanediamine

N'-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]methanediamine (PubChem CID 155215032) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is N'-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]methanediamine.

Molecular Properties

Compound NameN'-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]methanediamine
PubChem CID155215032
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC NameN'-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]methanediamine
SMILESCOc1ccc2c(c1)sc1nc(-c3ccc(NCNc4cc(C(C)(C)C)on4)cc3)cn12
InChIInChI=1S/C24H25N5O2S/c1-24(2,3)21-12-22(28-31-21)26-14-25-16-7-5-15(6-8-16)18-13-29-19-10-9-17(30-4)11-20(19)32-23(29)27-18/h5-13,25H,14H2,1-4H3,(H,26,28)
InChIKeyBTSWKDAGKFMZNM-UHFFFAOYSA-N
XLogP5.99
TPSA76.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[2-(iodoamino)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
CID 166540436
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[3-(4-methylpiperazin-1-yl)propoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
CID 24889216
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride
CID 25235536
2-(4-ethylphenyl)-6-methoxyimidazo[2,1-b][1,3]benzothiazole
CID 19209631
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-piperidin-1-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;molecular hydrogen;propane
CID 142385766
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea;hydrochloride
CID 66592971
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(4-ethylpiperazine-1-carbonyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
CID 24890400
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
CID 24890580
benzenesulfonic acid;1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-(2-morpholin-4-ylethoxy)imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
CID 25234923
1-[5-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-1,2-oxazol-3-yl]-3-[4-[6-[2-(2,3,5,6-tetradeuteriomorpholin-4-yl)ethoxy]imidazo[2,1-b][1,3]benzothiazol-2-yl]phenyl]urea
CID 52935735
2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]-N-[2-(diethylamino)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide;hydrochloride
CID 66592960
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

Frequently Asked Questions

What is the IUPAC name of N'-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]methanediamine?
The IUPAC name of N'-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]methanediamine (CID 155215032) is N'-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]methanediamine.
What is the SMILES notation for N'-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]methanediamine?
The canonical SMILES for N'-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]methanediamine is COc1ccc2c(c1)sc1nc(-c3ccc(NCNc4cc(C(C)(C)C)on4)cc3)cn12.
What is the InChIKey of N'-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]methanediamine?
The InChIKey is BTSWKDAGKFMZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-24(2,3)21-12-22(28-31-21)26-14-25-16-7-5-15(6-8-16)18-13-29-19-10-9-17(30-4)11-20(19)32-23(29)27-18/h5-13,25H,14H2,1-4H3,(H,26,28).
What are the key properties of N'-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]methanediamine?
N'-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]methanediamine has a molecular weight of 447.56 g/mol, XLogP of 5.99, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-tert-butyl-1,2-oxazol-3-yl)-N-[4-(6-methoxyimidazo[2,1-b][1,3]benzothiazol-2-yl)phenyl]methanediamine is sourced from PubChem (CID 155215032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).