N-[3-(diethylamino)propyl]-2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

C28H34N4O2S — CID 164571921

IUPACN-[3-(diethylamino)propyl]-2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCCN(CC)CCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(C4CCOCC4)cc3)cn12
InChIInChI=1S/C28H34N4O2S/c1-3-31(4-2)15-5-14-29-27(33)23-10-11-25-26(18-23)35-28-30-24(19-32(25)28)22-8-6-20(7-9-22)21-12-16-34-17-13-21/h6-11,18-19,21H,3-5,12-17H2,1-2H3,(H,29,33)
InChIKeyWPSYSUBYDADGGB-UHFFFAOYSA-N
MW490.67 g/mol
LogP5.57
Rot. Bonds9

About N-[3-(diethylamino)propyl]-2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide

N-[3-(diethylamino)propyl]-2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (PubChem CID 164571921) has the molecular formula C28H34N4O2S and a molecular weight of 490.67 g/mol. Its IUPAC name is N-[3-(diethylamino)propyl]-2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.

Molecular Properties

Compound NameN-[3-(diethylamino)propyl]-2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
PubChem CID164571921
Molecular FormulaC28H34N4O2S
Molecular Weight490.67 g/mol
Exact Mass490.24
IUPAC NameN-[3-(diethylamino)propyl]-2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
SMILESCCN(CC)CCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(C4CCOCC4)cc3)cn12
InChIInChI=1S/C28H34N4O2S/c1-3-31(4-2)15-5-14-29-27(33)23-10-11-25-26(18-23)35-28-30-24(19-32(25)28)22-8-6-20(7-9-22)21-12-16-34-17-13-21/h6-11,18-19,21H,3-5,12-17H2,1-2H3,(H,29,33)
InChIKeyWPSYSUBYDADGGB-UHFFFAOYSA-N
XLogP5.57
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.67
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

5-(diethylamino)-1-[2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167671027
N-[3-(diethylamino)propyl]-2-(3-fluorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571962
N-[3-(diethylamino)propyl]-2-morpholin-4-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571942
N-[3-(diethylamino)propyl]-2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 166039411
N-[3-(diethylamino)propyl]-2-morpholin-2-ylimidazo[2,1-b][1,3]benzothiazole-6-carboxamide;formic acid
CID 175453597
N-ethyl-2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523510
2-[4-[(cyclopropylamino)methyl]phenyl]-N-[3-(diethylamino)propyl]-[1,2,4]triazolo[5,1-b][1,3]benzothiazole-6-carboxamide
CID 164572067
2-(4-fluorophenyl)-N-(3-propylsulfanylpropyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 22523788
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
2-[4-(methylcarbamoyl)phenyl]-N-[2-(1-methylpyrrolidin-2-yl)ethyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571726
N-[(4-hydroxycyclohexyl)methyl]-2-[4-(methylcarbamoyl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 167163411
N',N'-diethyl-N-[3-[2-[4-[(2-methoxyethylamino)methyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxiran-2-yl]propane-1,3-diamine
CID 167229975

Frequently Asked Questions

What is the IUPAC name of N-[3-(diethylamino)propyl]-2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The IUPAC name of N-[3-(diethylamino)propyl]-2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide (CID 164571921) is N-[3-(diethylamino)propyl]-2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide.
What is the SMILES notation for N-[3-(diethylamino)propyl]-2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The canonical SMILES for N-[3-(diethylamino)propyl]-2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is CCN(CC)CCCNC(=O)c1ccc2c(c1)sc1nc(-c3ccc(C4CCOCC4)cc3)cn12.
What is the InChIKey of N-[3-(diethylamino)propyl]-2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
The InChIKey is WPSYSUBYDADGGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O2S/c1-3-31(4-2)15-5-14-29-27(33)23-10-11-25-26(18-23)35-28-30-24(19-32(25)28)22-8-6-20(7-9-22)21-12-16-34-17-13-21/h6-11,18-19,21H,3-5,12-17H2,1-2H3,(H,29,33).
What are the key properties of N-[3-(diethylamino)propyl]-2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide?
N-[3-(diethylamino)propyl]-2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide has a molecular weight of 490.67 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(diethylamino)propyl]-2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide is sourced from PubChem (CID 164571921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).