2-N-ethyl-2-N-(2-methoxyethyl)-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine

C15H27N3OS — CID 62752906

IUPAC2-N-ethyl-2-N-(2-methoxyethyl)-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
SMILESCCN(CCOC)c1nc2c(s1)C(NC)CC(C)(C)C2
InChIInChI=1S/C15H27N3OS/c1-6-18(7-8-19-5)14-17-12-10-15(2,3)9-11(16-4)13(12)20-14/h11,16H,6-10H2,1-5H3
InChIKeyOPNSMKIMPBJEII-UHFFFAOYSA-N
MW297.47 g/mol
LogP2.85
Rot. Bonds6

About 2-N-ethyl-2-N-(2-methoxyethyl)-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine

2-N-ethyl-2-N-(2-methoxyethyl)-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (PubChem CID 62752906) has the molecular formula C15H27N3OS and a molecular weight of 297.47 g/mol. Its IUPAC name is 2-N-ethyl-2-N-(2-methoxyethyl)-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine.

Molecular Properties

Compound Name2-N-ethyl-2-N-(2-methoxyethyl)-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
PubChem CID62752906
Molecular FormulaC15H27N3OS
Molecular Weight297.47 g/mol
Exact Mass297.19
IUPAC Name2-N-ethyl-2-N-(2-methoxyethyl)-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine
SMILESCCN(CCOC)c1nc2c(s1)C(NC)CC(C)(C)C2
InChIInChI=1S/C15H27N3OS/c1-6-18(7-8-19-5)14-17-12-10-15(2,3)9-11(16-4)13(12)20-14/h11,16H,6-10H2,1-5H3
InChIKeyOPNSMKIMPBJEII-UHFFFAOYSA-N
XLogP2.85
TPSA37.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.47
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-N-ethyl-2-N-(2-methoxyethyl)-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The IUPAC name of 2-N-ethyl-2-N-(2-methoxyethyl)-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine (CID 62752906) is 2-N-ethyl-2-N-(2-methoxyethyl)-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine.
What is the SMILES notation for 2-N-ethyl-2-N-(2-methoxyethyl)-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The canonical SMILES for 2-N-ethyl-2-N-(2-methoxyethyl)-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine is CCN(CCOC)c1nc2c(s1)C(NC)CC(C)(C)C2.
What is the InChIKey of 2-N-ethyl-2-N-(2-methoxyethyl)-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
The InChIKey is OPNSMKIMPBJEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3OS/c1-6-18(7-8-19-5)14-17-12-10-15(2,3)9-11(16-4)13(12)20-14/h11,16H,6-10H2,1-5H3.
What are the key properties of 2-N-ethyl-2-N-(2-methoxyethyl)-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine?
2-N-ethyl-2-N-(2-methoxyethyl)-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine has a molecular weight of 297.47 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-ethyl-2-N-(2-methoxyethyl)-7-N,5,5-trimethyl-6,7-dihydro-4H-1,3-benzothiazole-2,7-diamine is sourced from PubChem (CID 62752906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).