[3-(diethylamino)propylamino]-[2-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol

C26H32F3N5OS — CID 164571909

IUPAC[3-(diethylamino)propylamino]-[2-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol
SMILESCCN(CC)CCCNC(O)c1ccc2c(c1)sc1nc(-c3ccc(C(NC)C(F)(F)F)cc3)cn12
InChIInChI=1S/C26H32F3N5OS/c1-4-33(5-2)14-6-13-31-24(35)19-11-12-21-22(15-19)36-25-32-20(16-34(21)25)17-7-9-18(10-8-17)23(30-3)26(27,28)29/h7-12,15-16,23-24,30-31,35H,4-6,13-14H2,1-3H3
InChIKeyVCBBVRMVGBYQJR-UHFFFAOYSA-N
MW519.64 g/mol
LogP5.35
Rot. Bonds11

About [3-(diethylamino)propylamino]-[2-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol

[3-(diethylamino)propylamino]-[2-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol (PubChem CID 164571909) has the molecular formula C26H32F3N5OS and a molecular weight of 519.64 g/mol. Its IUPAC name is [3-(diethylamino)propylamino]-[2-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol.

Molecular Properties

Compound Name[3-(diethylamino)propylamino]-[2-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol
PubChem CID164571909
Molecular FormulaC26H32F3N5OS
Molecular Weight519.64 g/mol
Exact Mass519.23
IUPAC Name[3-(diethylamino)propylamino]-[2-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol
SMILESCCN(CC)CCCNC(O)c1ccc2c(c1)sc1nc(-c3ccc(C(NC)C(F)(F)F)cc3)cn12
InChIInChI=1S/C26H32F3N5OS/c1-4-33(5-2)14-6-13-31-24(35)19-11-12-21-22(15-19)36-25-32-20(16-34(21)25)17-7-9-18(10-8-17)23(30-3)26(27,28)29/h7-12,15-16,23-24,30-31,35H,4-6,13-14H2,1-3H3
InChIKeyVCBBVRMVGBYQJR-UHFFFAOYSA-N
XLogP5.35
TPSA64.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.64
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(diethylamino)propylamino]-[2-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol?
The IUPAC name of [3-(diethylamino)propylamino]-[2-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol (CID 164571909) is [3-(diethylamino)propylamino]-[2-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol.
What is the SMILES notation for [3-(diethylamino)propylamino]-[2-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol?
The canonical SMILES for [3-(diethylamino)propylamino]-[2-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol is CCN(CC)CCCNC(O)c1ccc2c(c1)sc1nc(-c3ccc(C(NC)C(F)(F)F)cc3)cn12.
What is the InChIKey of [3-(diethylamino)propylamino]-[2-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol?
The InChIKey is VCBBVRMVGBYQJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5OS/c1-4-33(5-2)14-6-13-31-24(35)19-11-12-21-22(15-19)36-25-32-20(16-34(21)25)17-7-9-18(10-8-17)23(30-3)26(27,28)29/h7-12,15-16,23-24,30-31,35H,4-6,13-14H2,1-3H3.
What are the key properties of [3-(diethylamino)propylamino]-[2-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol?
[3-(diethylamino)propylamino]-[2-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol has a molecular weight of 519.64 g/mol, XLogP of 5.35, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diethylamino)propylamino]-[2-[4-[2,2,2-trifluoro-1-(methylamino)ethyl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]methanol is sourced from PubChem (CID 164571909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).