5-(diethylamino)-1-[2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one

C29H35N3O2S — CID 167671027

IUPAC5-(diethylamino)-1-[2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
SMILESCCN(CC)CCCCC(=O)c1ccc2c(c1)sc1nc(-c3ccc(C4CCOCC4)cc3)cn12
InChIInChI=1S/C29H35N3O2S/c1-3-31(4-2)16-6-5-7-27(33)24-12-13-26-28(19-24)35-29-30-25(20-32(26)29)23-10-8-21(9-11-23)22-14-17-34-18-15-22/h8-13,19-20,22H,3-7,14-18H2,1-2H3
InChIKeyUCMPEZGFBDKFJX-UHFFFAOYSA-N
MW489.69 g/mol
LogP6.80
Rot. Bonds10

About 5-(diethylamino)-1-[2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one

5-(diethylamino)-1-[2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one (PubChem CID 167671027) has the molecular formula C29H35N3O2S and a molecular weight of 489.69 g/mol. Its IUPAC name is 5-(diethylamino)-1-[2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one.

Molecular Properties

Compound Name5-(diethylamino)-1-[2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
PubChem CID167671027
Molecular FormulaC29H35N3O2S
Molecular Weight489.69 g/mol
Exact Mass489.24
IUPAC Name5-(diethylamino)-1-[2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
SMILESCCN(CC)CCCCC(=O)c1ccc2c(c1)sc1nc(-c3ccc(C4CCOCC4)cc3)cn12
InChIInChI=1S/C29H35N3O2S/c1-3-31(4-2)16-6-5-7-27(33)24-12-13-26-28(19-24)35-29-30-25(20-32(26)29)23-10-8-21(9-11-23)22-14-17-34-18-15-22/h8-13,19-20,22H,3-7,14-18H2,1-2H3
InChIKeyUCMPEZGFBDKFJX-UHFFFAOYSA-N
XLogP6.80
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.69
LogP ≤ 56.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(diethylamino)propyl]-2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571921
5-(diethylamino)-1-[2-[4-[(1R)-2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167676080
5-(diethylamino)-1-[2-(3-pyrrolidin-1-ylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167554280
5-(diethylamino)-1-[2-(2-fluoro-5-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167637521
5-(diethylamino)-1-[2-(3-fluoro-4-pyridinyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167564657
4-[6-[5-(diethylamino)pentanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-3-fluoro-N-methylbenzamide
CID 167633099
5-amino-1-[2-(4-methylphenyl)imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one
CID 167596733
N-methyl-4-[6-(5-pyrrolidin-1-ylpentanoyl)imidazo[2,1-b][1,3]benzothiazol-2-yl]benzamide
CID 167691694
4-[6-[3-(2,2-difluorocyclopropyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
CID 167532679
4-[6-[3-(3-hydroxycyclobutyl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
CID 167666013
4-[6-[3-(4-cyclopropyl-1,2,4-triazol-3-yl)propanoyl]imidazo[2,1-b][1,3]benzothiazol-2-yl]-N-methylbenzamide
CID 167684727
N-[3-(diethylamino)propyl]-2-(3-fluorophenyl)imidazo[2,1-b][1,3]benzothiazole-6-carboxamide
CID 164571962

Frequently Asked Questions

What is the IUPAC name of 5-(diethylamino)-1-[2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?
The IUPAC name of 5-(diethylamino)-1-[2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one (CID 167671027) is 5-(diethylamino)-1-[2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one.
What is the SMILES notation for 5-(diethylamino)-1-[2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?
The canonical SMILES for 5-(diethylamino)-1-[2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one is CCN(CC)CCCCC(=O)c1ccc2c(c1)sc1nc(-c3ccc(C4CCOCC4)cc3)cn12.
What is the InChIKey of 5-(diethylamino)-1-[2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?
The InChIKey is UCMPEZGFBDKFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O2S/c1-3-31(4-2)16-6-5-7-27(33)24-12-13-26-28(19-24)35-29-30-25(20-32(26)29)23-10-8-21(9-11-23)22-14-17-34-18-15-22/h8-13,19-20,22H,3-7,14-18H2,1-2H3.
What are the key properties of 5-(diethylamino)-1-[2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one?
5-(diethylamino)-1-[2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one has a molecular weight of 489.69 g/mol, XLogP of 6.80, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(diethylamino)-1-[2-[4-(oxan-4-yl)phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]pentan-1-one is sourced from PubChem (CID 167671027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).