ethane;6-methoxy-2-methyl-1,3-benzothiazol-4-amine;2-methyl-6-pyrrolidin-3-yloxy-1,3-benzothiazole

C25H36N4O2S2 — CID 178048940

IUPACethane;6-methoxy-2-methyl-1,3-benzothiazol-4-amine;2-methyl-6-pyrrolidin-3-yloxy-1,3-benzothiazole
SMILESCC.CC.COc1cc(N)c2nc(C)sc2c1.Cc1nc2ccc(OC3CCNC3)cc2s1
InChIInChI=1S/C12H14N2OS.C9H10N2OS.2C2H6/c1-8-14-11-3-2-9(6-12(11)16-8)15-10-4-5-13-7-10;1-5-11-9-7(10)3-6(12-2)4-8(9)13-5;2*1-2/h2-3,6,10,13H,4-5,7H2,1H3;3-4H,10H2,1-2H3;2*1-2H3
InChIKeyLZPUYPOEQPFUHS-UHFFFAOYSA-N
MW488.72 g/mol
LogP6.59
Rot. Bonds3

About ethane;6-methoxy-2-methyl-1,3-benzothiazol-4-amine;2-methyl-6-pyrrolidin-3-yloxy-1,3-benzothiazole

ethane;6-methoxy-2-methyl-1,3-benzothiazol-4-amine;2-methyl-6-pyrrolidin-3-yloxy-1,3-benzothiazole (PubChem CID 178048940) has the molecular formula C25H36N4O2S2 and a molecular weight of 488.72 g/mol. Its IUPAC name is ethane;6-methoxy-2-methyl-1,3-benzothiazol-4-amine;2-methyl-6-pyrrolidin-3-yloxy-1,3-benzothiazole.

Molecular Properties

Compound Nameethane;6-methoxy-2-methyl-1,3-benzothiazol-4-amine;2-methyl-6-pyrrolidin-3-yloxy-1,3-benzothiazole
PubChem CID178048940
Molecular FormulaC25H36N4O2S2
Molecular Weight488.72 g/mol
Exact Mass488.23
IUPAC Nameethane;6-methoxy-2-methyl-1,3-benzothiazol-4-amine;2-methyl-6-pyrrolidin-3-yloxy-1,3-benzothiazole
SMILESCC.CC.COc1cc(N)c2nc(C)sc2c1.Cc1nc2ccc(OC3CCNC3)cc2s1
InChIInChI=1S/C12H14N2OS.C9H10N2OS.2C2H6/c1-8-14-11-3-2-9(6-12(11)16-8)15-10-4-5-13-7-10;1-5-11-9-7(10)3-6(12-2)4-8(9)13-5;2*1-2/h2-3,6,10,13H,4-5,7H2,1H3;3-4H,10H2,1-2H3;2*1-2H3
InChIKeyLZPUYPOEQPFUHS-UHFFFAOYSA-N
XLogP6.59
TPSA82.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)-6-pyrrolidin-3-yloxy-1,3-benzothiazole
CID 82190025
2-butyl-6-pyrrolidin-3-yloxy-1,3-benzothiazole
CID 82189969
2-methyl-5-pyrrolidin-3-yloxythieno[2,3-e][1,3]benzothiazole
CID 62328642
6-cyclopropyloxy-4-methoxy-2-methyl-1,3-benzothiazole;ethane
CID 178049165
ethane;5-methoxy-2-methyl-1,3-benzothiazole
CID 142881099
3-(5-methoxy-2-methylphenoxy)pyrrolidine
CID 84675320
(3R)-3-(3,4-dimethoxyphenoxy)pyrrolidine;hydrochloride
CID 129319949
2-methyl-6-(pyrrolidin-3-ylmethyl)-1,3-benzothiazole
CID 84795648
5-methoxy-2-piperidin-4-yloxy-1,3-benzothiazole;hydrochloride
CID 71779004
5-pyrrolidin-3-yloxy-1,2-benzothiazole
CID 84685930
3-(4-methylphenoxy)pyrrolidine
CID 18337173
3-[(3R)-pyrrolidin-3-yl]oxyaniline
CID 74892056

Frequently Asked Questions

What is the IUPAC name of ethane;6-methoxy-2-methyl-1,3-benzothiazol-4-amine;2-methyl-6-pyrrolidin-3-yloxy-1,3-benzothiazole?
The IUPAC name of ethane;6-methoxy-2-methyl-1,3-benzothiazol-4-amine;2-methyl-6-pyrrolidin-3-yloxy-1,3-benzothiazole (CID 178048940) is ethane;6-methoxy-2-methyl-1,3-benzothiazol-4-amine;2-methyl-6-pyrrolidin-3-yloxy-1,3-benzothiazole.
What is the SMILES notation for ethane;6-methoxy-2-methyl-1,3-benzothiazol-4-amine;2-methyl-6-pyrrolidin-3-yloxy-1,3-benzothiazole?
The canonical SMILES for ethane;6-methoxy-2-methyl-1,3-benzothiazol-4-amine;2-methyl-6-pyrrolidin-3-yloxy-1,3-benzothiazole is CC.CC.COc1cc(N)c2nc(C)sc2c1.Cc1nc2ccc(OC3CCNC3)cc2s1.
What is the InChIKey of ethane;6-methoxy-2-methyl-1,3-benzothiazol-4-amine;2-methyl-6-pyrrolidin-3-yloxy-1,3-benzothiazole?
The InChIKey is LZPUYPOEQPFUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2OS.C9H10N2OS.2C2H6/c1-8-14-11-3-2-9(6-12(11)16-8)15-10-4-5-13-7-10;1-5-11-9-7(10)3-6(12-2)4-8(9)13-5;2*1-2/h2-3,6,10,13H,4-5,7H2,1H3;3-4H,10H2,1-2H3;2*1-2H3.
What are the key properties of ethane;6-methoxy-2-methyl-1,3-benzothiazol-4-amine;2-methyl-6-pyrrolidin-3-yloxy-1,3-benzothiazole?
ethane;6-methoxy-2-methyl-1,3-benzothiazol-4-amine;2-methyl-6-pyrrolidin-3-yloxy-1,3-benzothiazole has a molecular weight of 488.72 g/mol, XLogP of 6.59, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-methoxy-2-methyl-1,3-benzothiazol-4-amine;2-methyl-6-pyrrolidin-3-yloxy-1,3-benzothiazole is sourced from PubChem (CID 178048940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).