6-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine

C17H26N2OS — CID 102906844

IUPAC6-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
SMILESCCOc1ccc2nc(NCC(C(C)C)C(C)C)sc2c1
InChIInChI=1S/C17H26N2OS/c1-6-20-13-7-8-15-16(9-13)21-17(19-15)18-10-14(11(2)3)12(4)5/h7-9,11-12,14H,6,10H2,1-5H3,(H,18,19)
InChIKeyOQFIAVBJWNVMPK-UHFFFAOYSA-N
MW306.48 g/mol
LogP5.04
Rot. Bonds7

About 6-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine

6-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine (PubChem CID 102906844) has the molecular formula C17H26N2OS and a molecular weight of 306.48 g/mol. Its IUPAC name is 6-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine.

Molecular Properties

Compound Name6-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
PubChem CID102906844
Molecular FormulaC17H26N2OS
Molecular Weight306.48 g/mol
Exact Mass306.18
IUPAC Name6-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
SMILESCCOc1ccc2nc(NCC(C(C)C)C(C)C)sc2c1
InChIInChI=1S/C17H26N2OS/c1-6-20-13-7-8-15-16(9-13)21-17(19-15)18-10-14(11(2)3)12(4)5/h7-9,11-12,14H,6,10H2,1-5H3,(H,18,19)
InChIKeyOQFIAVBJWNVMPK-UHFFFAOYSA-N
XLogP5.04
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-N,2-N-dimethylpropane-1,2-diamine
CID 79518142
6-ethoxy-N-(2-methyl-3-methylsulfanylpropyl)-1,3-benzothiazol-2-amine
CID 79518600
6-methyl-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine
CID 102906848
6-ethoxy-N-(5-methylhexan-2-yl)-1,3-benzothiazol-2-amine
CID 79518155
N'-(6-ethoxy-1,3-benzothiazol-2-yl)propane-1,3-diamine
CID 82191696
N-(6-ethoxy-1,3-benzothiazol-2-yl)-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106049323
6-ethoxy-N-(3-ethoxypropyl)-1,3-benzothiazol-2-amine
CID 79518936
6-ethoxy-N-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazol-2-amine
CID 79518059
3-chloro-N-(6-ethoxy-1,3-benzothiazol-2-yl)-2-methylpropanamide
CID 62729387
6-ethoxy-N-(oxan-4-ylmethyl)-1,3-benzothiazol-2-amine
CID 79518749
6-ethoxy-N-(1,3-thiazol-5-ylmethyl)-1,3-benzothiazol-2-amine
CID 115924915
N-(6-ethoxy-1,3-benzothiazol-2-yl)-6-ethyl-1,3-benzothiazol-2-amine
CID 108779484

Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine?
The IUPAC name of 6-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine (CID 102906844) is 6-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine.
What is the SMILES notation for 6-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine?
The canonical SMILES for 6-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine is CCOc1ccc2nc(NCC(C(C)C)C(C)C)sc2c1.
What is the InChIKey of 6-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine?
The InChIKey is OQFIAVBJWNVMPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2OS/c1-6-20-13-7-8-15-16(9-13)21-17(19-15)18-10-14(11(2)3)12(4)5/h7-9,11-12,14H,6,10H2,1-5H3,(H,18,19).
What are the key properties of 6-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine?
6-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine has a molecular weight of 306.48 g/mol, XLogP of 5.04, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-N-(3-methyl-2-propan-2-ylbutyl)-1,3-benzothiazol-2-amine is sourced from PubChem (CID 102906844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).