3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol

C13H19N3O2S — CID 106153751

IUPAC3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)Nc1cc2nc(C)sc2cc1N
InChIInChI=1S/C13H19N3O2S/c1-8-15-12-6-11(10(14)5-13(12)19-8)16-9(3-4-17)7-18-2/h5-6,9,16-17H,3-4,7,14H2,1-2H3
InChIKeyNVXGKHGZTQGUDX-UHFFFAOYSA-N
MW281.38 g/mol
LogP2.00
Rot. Bonds6

About 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol

3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol (PubChem CID 106153751) has the molecular formula C13H19N3O2S and a molecular weight of 281.38 g/mol. Its IUPAC name is 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol
PubChem CID106153751
Molecular FormulaC13H19N3O2S
Molecular Weight281.38 g/mol
Exact Mass281.12
IUPAC Name3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)Nc1cc2nc(C)sc2cc1N
InChIInChI=1S/C13H19N3O2S/c1-8-15-12-6-11(10(14)5-13(12)19-8)16-9(3-4-17)7-18-2/h5-6,9,16-17H,3-4,7,14H2,1-2H3
InChIKeyNVXGKHGZTQGUDX-UHFFFAOYSA-N
XLogP2.00
TPSA80.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-N-(4-methoxybutan-2-yl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 64602603
3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-2-methylsulfanylbutan-1-ol
CID 106154920
methyl 2-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]acetate
CID 43450468
2-methyl-5-N-pent-4-en-2-yl-1,3-benzothiazole-5,6-diamine
CID 113466323
1-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]pentan-2-ol
CID 113495522
2-methyl-5-N-(4-methylpentyl)-1,3-benzothiazole-5,6-diamine
CID 63002321
4-amino-3-[(4-hydroxy-1-methoxybutan-2-yl)amino]benzamide
CID 106153852
2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450604
2-methyl-5-N-(2,4,5-trichlorophenyl)-1,3-benzothiazole-5,6-diamine
CID 43450525
3-[[2-amino-6-(ethylamino)pyrimidin-4-yl]amino]-4-methoxybutan-1-ol
CID 114152267
4-fluoro-1-N-(1-methoxypentan-2-yl)-5-methylbenzene-1,2-diamine
CID 103590454
5-N-(2,5-dimethylphenyl)-2-methyl-1,3-benzothiazole-5,6-diamine
CID 43450560

Frequently Asked Questions

What is the IUPAC name of 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol?
The IUPAC name of 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol (CID 106153751) is 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol.
What is the SMILES notation for 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol?
The canonical SMILES for 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol is COCC(CCO)Nc1cc2nc(C)sc2cc1N.
What is the InChIKey of 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol?
The InChIKey is NVXGKHGZTQGUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2S/c1-8-15-12-6-11(10(14)5-13(12)19-8)16-9(3-4-17)7-18-2/h5-6,9,16-17H,3-4,7,14H2,1-2H3.
What are the key properties of 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol?
3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol has a molecular weight of 281.38 g/mol, XLogP of 2.00, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-amino-2-methyl-1,3-benzothiazol-5-yl)amino]-4-methoxybutan-1-ol is sourced from PubChem (CID 106153751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).