N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]propan-1-amine

C25H31N5O2S — CID 142522212

IUPACN-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]propan-1-amine
SMILESCCCNCCc1cn(C(c2ccc(OC)c(OC)c2)c2nc3ccc(CC)cc3s2)nn1
InChIInChI=1S/C25H31N5O2S/c1-5-12-26-13-11-19-16-30(29-28-19)24(18-8-10-21(31-3)22(15-18)32-4)25-27-20-9-7-17(6-2)14-23(20)33-25/h7-10,14-16,24,26H,5-6,11-13H2,1-4H3
InChIKeyINRABIZGWXQCDB-UHFFFAOYSA-N
MW465.62 g/mol
LogP4.65
Rot. Bonds11

About N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]propan-1-amine

N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]propan-1-amine (PubChem CID 142522212) has the molecular formula C25H31N5O2S and a molecular weight of 465.62 g/mol. Its IUPAC name is N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]propan-1-amine
PubChem CID142522212
Molecular FormulaC25H31N5O2S
Molecular Weight465.62 g/mol
Exact Mass465.22
IUPAC NameN-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]propan-1-amine
SMILESCCCNCCc1cn(C(c2ccc(OC)c(OC)c2)c2nc3ccc(CC)cc3s2)nn1
InChIInChI=1S/C25H31N5O2S/c1-5-12-26-13-11-19-16-30(29-28-19)24(18-8-10-21(31-3)22(15-18)32-4)25-27-20-9-7-17(6-2)14-23(20)33-25/h7-10,14-16,24,26H,5-6,11-13H2,1-4H3
InChIKeyINRABIZGWXQCDB-UHFFFAOYSA-N
XLogP4.65
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]propan-1-amine (CID 142522212) is N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]propan-1-amine is CCCNCCc1cn(C(c2ccc(OC)c(OC)c2)c2nc3ccc(CC)cc3s2)nn1.
What is the InChIKey of N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]propan-1-amine?
The InChIKey is INRABIZGWXQCDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O2S/c1-5-12-26-13-11-19-16-30(29-28-19)24(18-8-10-21(31-3)22(15-18)32-4)25-27-20-9-7-17(6-2)14-23(20)33-25/h7-10,14-16,24,26H,5-6,11-13H2,1-4H3.
What are the key properties of N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]propan-1-amine?
N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]propan-1-amine has a molecular weight of 465.62 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[(3,4-dimethoxyphenyl)-(6-ethyl-1,3-benzothiazol-2-yl)methyl]triazol-4-yl]ethyl]propan-1-amine is sourced from PubChem (CID 142522212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).