N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine

C16H25N3OS — CID 79512590

IUPACN-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
SMILESCOc1ccc2nc(NCCCCN(C)C(C)C)sc2c1
InChIInChI=1S/C16H25N3OS/c1-12(2)19(3)10-6-5-9-17-16-18-14-8-7-13(20-4)11-15(14)21-16/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,17,18)
InChIKeyALNQAYZEKQKWIA-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.84
Rot. Bonds8

About N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine

N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine (PubChem CID 79512590) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine.

Molecular Properties

Compound NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
PubChem CID79512590
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC NameN-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
SMILESCOc1ccc2nc(NCCCCN(C)C(C)C)sc2c1
InChIInChI=1S/C16H25N3OS/c1-12(2)19(3)10-6-5-9-17-16-18-14-8-7-13(20-4)11-15(14)21-16/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,17,18)
InChIKeyALNQAYZEKQKWIA-UHFFFAOYSA-N
XLogP3.84
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.46
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106049325
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106049323
6-methoxy-N-(3-methylsulfonylpropyl)-1,3-benzothiazol-2-amine
CID 79518809
N'-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine
CID 79142175
methyl 3-[(6-methoxy-1,3-benzothiazol-2-yl)amino]propanoate
CID 79518052
6-methoxy-N-propan-2-yl-1,3-benzothiazol-2-amine
CID 78908950
N-(2-cyclopentylethyl)-6-methoxy-1,3-benzothiazol-2-amine
CID 79519168
N',N'-dimethyl-N-(6-methyl-1,3-benzothiazol-2-yl)butane-1,4-diamine
CID 79142843
N-[2-(5-chlorothiophen-2-yl)ethyl]-6-methoxy-1,3-benzothiazol-2-amine
CID 106049337
4-[(6-propan-2-yloxy-1,3-benzothiazol-2-yl)amino]butanoic acid
CID 82193020
N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191696
6-methoxy-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]-1,3-benzothiazol-2-amine
CID 106406315

Frequently Asked Questions

What is the IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The IUPAC name of N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine (CID 79512590) is N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine.
What is the SMILES notation for N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The canonical SMILES for N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine is COc1ccc2nc(NCCCCN(C)C(C)C)sc2c1.
What is the InChIKey of N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
The InChIKey is ALNQAYZEKQKWIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-12(2)19(3)10-6-5-9-17-16-18-14-8-7-13(20-4)11-15(14)21-16/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,17,18).
What are the key properties of N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine?
N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine has a molecular weight of 307.46 g/mol, XLogP of 3.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine is sourced from PubChem (CID 79512590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).