N-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

C16H25N3OS — CID 106049323

IUPACN-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCCOc1ccc2nc(NCCCN(C)C(C)C)sc2c1
InChIInChI=1S/C16H25N3OS/c1-5-20-13-7-8-14-15(11-13)21-16(18-14)17-9-6-10-19(4)12(2)3/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,17,18)
InChIKeyMVLNECQQDJGITG-UHFFFAOYSA-N
MW307.46 g/mol
LogP3.84
Rot. Bonds8

About N-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine

N-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (PubChem CID 106049323) has the molecular formula C16H25N3OS and a molecular weight of 307.46 g/mol. Its IUPAC name is N-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.

Molecular Properties

Compound NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
PubChem CID106049323
Molecular FormulaC16H25N3OS
Molecular Weight307.46 g/mol
Exact Mass307.17
IUPAC NameN-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
SMILESCCOc1ccc2nc(NCCCN(C)C(C)C)sc2c1
InChIInChI=1S/C16H25N3OS/c1-5-20-13-7-8-14-15(11-13)21-16(18-14)17-9-6-10-19(4)12(2)3/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,17,18)
InChIKeyMVLNECQQDJGITG-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'}

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Related Compounds

N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106049325
N-(6-methoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 79512590
N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191696
1-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 79518142
6-ethoxy-N-(3-ethoxypropyl)-1,3-benzothiazol-2-amine
CID 79518936
6-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
CID 102906844
N'-methyl-N-(6-methyl-1,3-benzothiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine
CID 79142175
6-ethoxy-N-(2-methyl-3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 79518600
6-ethoxy-N-(5-methylhexan-2-yl)-1,3-benzothiazol-2-amine
CID 79518155
6-ethoxy-N-(2-pyridin-3-ylethyl)-1,3-benzothiazol-2-amine
CID 79516074
6-ethoxy-N-(1,3-thiazol-5-ylmethyl)-1,3-benzothiazol-2-amine
CID 115924915
6-ethoxy-N-[(5-methyl-1,3-oxazol-4-yl)methyl]-1,3-benzothiazol-2-amine
CID 146133997

Frequently Asked Questions

What is the IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The IUPAC name of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine (CID 106049323) is N-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine.
What is the SMILES notation for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The canonical SMILES for N-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is CCOc1ccc2nc(NCCCN(C)C(C)C)sc2c1.
What is the InChIKey of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
The InChIKey is MVLNECQQDJGITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3OS/c1-5-20-13-7-8-14-15(11-13)21-16(18-14)17-9-6-10-19(4)12(2)3/h7-8,11-12H,5-6,9-10H2,1-4H3,(H,17,18).
What are the key properties of N-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine?
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-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-ethoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine is sourced from PubChem (CID 106049323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).