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

C28H37N5O2S — CID 167229975

IUPACN',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
SMILESCCN(CC)CCCNC1OC1c1ccc2c(c1)sc1nc(-c3ccc(CNCCOC)cc3)cn12
InChIInChI=1S/C28H37N5O2S/c1-4-32(5-2)15-6-13-30-27-26(35-27)22-11-12-24-25(17-22)36-28-31-23(19-33(24)28)21-9-7-20(8-10-21)18-29-14-16-34-3/h7-12,17,19,26-27,29-30H,4-6,13-16,18H2,1-3H3
InChIKeyMSUBGKTZRSJDRQ-UHFFFAOYSA-N
MW507.70 g/mol
LogP4.67
Rot. Bonds14

About 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

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 (PubChem CID 167229975) has the molecular formula C28H37N5O2S and a molecular weight of 507.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN',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
PubChem CID167229975
Molecular FormulaC28H37N5O2S
Molecular Weight507.70 g/mol
Exact Mass507.27
IUPAC NameN',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
SMILESCCN(CC)CCCNC1OC1c1ccc2c(c1)sc1nc(-c3ccc(CNCCOC)cc3)cn12
InChIInChI=1S/C28H37N5O2S/c1-4-32(5-2)15-6-13-30-27-26(35-27)22-11-12-24-25(17-22)36-28-31-23(19-33(24)28)21-9-7-20(8-10-21)18-29-14-16-34-3/h7-12,17,19,26-27,29-30H,4-6,13-16,18H2,1-3H3
InChIKeyMSUBGKTZRSJDRQ-UHFFFAOYSA-N
XLogP4.67
TPSA66.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.70
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(1H-imidazol-5-yl)propoxy-phenylmethyl]-1,3-benzothiazole
CID 134132637
2-[2-Imidazol-1-ylethoxy(phenyl)methyl]-1,3-benzothiazole
CID 134131867
2-[4-Imidazol-1-ylbutoxy(phenyl)methyl]-1,3-benzothiazole
CID 134134511
2-[3-(2-methyl-1H-imidazol-5-yl)propoxy-phenylmethyl]-1,3-benzothiazole
CID 134135585
2-[3-(1-Methylimidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole
CID 134140228
2-[3-(3-Methylimidazol-4-yl)propoxy-phenylmethyl]-1,3-benzothiazole
CID 134147734
2-[3-Imidazol-1-ylpropoxy(phenyl)methyl]-1,3-benzothiazole
CID 134152548
7-Methyl-alpha-(2-phenylethyl) imidazo[2,1-b]benzothiazole-3-methanol
CID 467113
[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
[1-cyclopropyl-2-[4-[(2R)-oxolan-2-yl]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol
CID 167229820
[2-[4-(4,4-Difluoropyrrolidin-2-yl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]-[3-(4-fluoropiperidin-1-yl)propylamino]methanol
CID 170717624
Ethyl 2-[4-(aminomethyl)-2-fluorophenyl]imidazo[2,1-b][1,3]benzothiazole-6-carboxylate
CID 170717653

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCN(CC)CCCNC1OC1c1ccc2c(c1)sc1nc(-c3ccc(CNCCOC)cc3)cn12.
What is the InChIKey of 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?
The InChIKey is MSUBGKTZRSJDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2S/c1-4-32(5-2)15-6-13-30-27-26(35-27)22-11-12-24-25(17-22)36-28-31-23(19-33(24)28)21-9-7-20(8-10-21)18-29-14-16-34-3/h7-12,17,19,26-27,29-30H,4-6,13-16,18H2,1-3H3.
What are the key properties of 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?
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 has a molecular weight of 507.70 g/mol, XLogP of 4.67, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167229975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).