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

C14H21N3OS — CID 106141110

IUPAC5-[(6-amino-1,3-benzothiazol-2-yl)amino]-4,4-dimethylpentan-1-ol
SMILESCC(C)(CCCO)CNc1nc2ccc(N)cc2s1
InChIInChI=1S/C14H21N3OS/c1-14(2,6-3-7-18)9-16-13-17-11-5-4-10(15)8-12(11)19-13/h4-5,8,18H,3,6-7,9,15H2,1-2H3,(H,16,17)
InChIKeyJDRXNDWOARXZCH-UHFFFAOYSA-N
MW279.41 g/mol
LogP3.09
Rot. Bonds6

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

5-[(6-amino-1,3-benzothiazol-2-yl)amino]-4,4-dimethylpentan-1-ol (PubChem CID 106141110) has the molecular formula C14H21N3OS and a molecular weight of 279.41 g/mol. Its IUPAC name is 5-[(6-amino-1,3-benzothiazol-2-yl)amino]-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name5-[(6-amino-1,3-benzothiazol-2-yl)amino]-4,4-dimethylpentan-1-ol
PubChem CID106141110
Molecular FormulaC14H21N3OS
Molecular Weight279.41 g/mol
Exact Mass279.14
IUPAC Name5-[(6-amino-1,3-benzothiazol-2-yl)amino]-4,4-dimethylpentan-1-ol
SMILESCC(C)(CCCO)CNc1nc2ccc(N)cc2s1
InChIInChI=1S/C14H21N3OS/c1-14(2,6-3-7-18)9-16-13-17-11-5-4-10(15)8-12(11)19-13/h4-5,8,18H,3,6-7,9,15H2,1-2H3,(H,16,17)
InChIKeyJDRXNDWOARXZCH-UHFFFAOYSA-N
XLogP3.09
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 5-[(6-amino-1,3-benzothiazol-2-yl)amino]-4,4-dimethylpentan-1-ol with MolForge

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Related Compounds

2-N-[2-(dimethylamino)-2-methylpropyl]-1,3-benzothiazole-2,6-diamine
CID 63231257
2-N-(2-ethoxy-2-methylpropyl)-1,3-benzothiazole-2,6-diamine
CID 114940589
N-(1,3-benzothiazol-2-yl)-2,2-dimethylpentane-1,5-diamine
CID 114149292
2-N-(4-methylpentyl)-1,3-benzothiazole-2,6-diamine
CID 55175156
3-[(6-amino-1,3-benzothiazol-2-yl)amino]-3-methylbutanamide
CID 114142761
2-N-(3-methylsulfanylpropyl)-1,3-benzothiazole-2,6-diamine
CID 63983124
2-[(6-amino-1,3-benzothiazol-2-yl)amino]ethylurea
CID 83115817
2-N-(2,4,4-trimethylpentan-2-yl)-1,3-benzothiazole-2,6-diamine
CID 55186171
6-chloro-N-(2,2-dimethylbutyl)-1,3-benzothiazol-2-amine
CID 103462911
N-(6-amino-1,3-benzothiazol-2-yl)-2-hydroxyacetamide
CID 43165023
N-(2,2-dimethylbutyl)-6-fluoro-1,3-benzothiazol-2-amine
CID 103462904
1-(6-amino-1,3-benzothiazol-2-yl)-3-tert-butylurea
CID 28785701

Frequently Asked Questions

What is the IUPAC name of 5-[(6-amino-1,3-benzothiazol-2-yl)amino]-4,4-dimethylpentan-1-ol?
The IUPAC name of 5-[(6-amino-1,3-benzothiazol-2-yl)amino]-4,4-dimethylpentan-1-ol (CID 106141110) is 5-[(6-amino-1,3-benzothiazol-2-yl)amino]-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 5-[(6-amino-1,3-benzothiazol-2-yl)amino]-4,4-dimethylpentan-1-ol?
The canonical SMILES for 5-[(6-amino-1,3-benzothiazol-2-yl)amino]-4,4-dimethylpentan-1-ol is CC(C)(CCCO)CNc1nc2ccc(N)cc2s1.
What is the InChIKey of 5-[(6-amino-1,3-benzothiazol-2-yl)amino]-4,4-dimethylpentan-1-ol?
The InChIKey is JDRXNDWOARXZCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3OS/c1-14(2,6-3-7-18)9-16-13-17-11-5-4-10(15)8-12(11)19-13/h4-5,8,18H,3,6-7,9,15H2,1-2H3,(H,16,17).
What are the key properties of 5-[(6-amino-1,3-benzothiazol-2-yl)amino]-4,4-dimethylpentan-1-ol?
5-[(6-amino-1,3-benzothiazol-2-yl)amino]-4,4-dimethylpentan-1-ol has a molecular weight of 279.41 g/mol, XLogP of 3.09, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-amino-1,3-benzothiazol-2-yl)amino]-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 106141110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).