5-[(4-amino-1,3-benzothiazol-5-yl)amino]pentan-1-ol

C12H17N3OS — CID 107316527

IUPAC5-[(4-amino-1,3-benzothiazol-5-yl)amino]pentan-1-ol
SMILESNc1c(NCCCCCO)ccc2scnc12
InChIInChI=1S/C12H17N3OS/c13-11-9(14-6-2-1-3-7-16)4-5-10-12(11)15-8-17-10/h4-5,8,14,16H,1-3,6-7,13H2
InChIKeyBCJHVNHSHXKLHO-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.45
Rot. Bonds6

About 5-[(4-amino-1,3-benzothiazol-5-yl)amino]pentan-1-ol

5-[(4-amino-1,3-benzothiazol-5-yl)amino]pentan-1-ol (PubChem CID 107316527) has the molecular formula C12H17N3OS and a molecular weight of 251.35 g/mol. Its IUPAC name is 5-[(4-amino-1,3-benzothiazol-5-yl)amino]pentan-1-ol.

Molecular Properties

Compound Name5-[(4-amino-1,3-benzothiazol-5-yl)amino]pentan-1-ol
PubChem CID107316527
Molecular FormulaC12H17N3OS
Molecular Weight251.35 g/mol
Exact Mass251.11
IUPAC Name5-[(4-amino-1,3-benzothiazol-5-yl)amino]pentan-1-ol
SMILESNc1c(NCCCCCO)ccc2scnc12
InChIInChI=1S/C12H17N3OS/c13-11-9(14-6-2-1-3-7-16)4-5-10-12(11)15-8-17-10/h4-5,8,14,16H,1-3,6-7,13H2
InChIKeyBCJHVNHSHXKLHO-UHFFFAOYSA-N
XLogP2.45
TPSA71.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-N-(5,5,5-trifluoropentyl)-1,3-benzothiazole-4,5-diamine
CID 115515505
5-N-(2-methylsulfanylethyl)-1,3-benzothiazole-4,5-diamine
CID 63983982
2-[(4-amino-1,3-benzothiazol-5-yl)amino]propane-1,3-diol
CID 65315305
5-N-[2-[ethyl(methyl)amino]ethyl]-1,3-benzothiazole-4,5-diamine
CID 55097949
5-N-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-1,3-benzothiazole-4,5-diamine
CID 62039607
1-[(4-amino-1,3-benzothiazol-5-yl)amino]-2-methylbutan-2-ol
CID 65103004
3-[(4-amino-1,3-benzothiazol-5-yl)amino]-4-methylpentan-1-ol
CID 106348309
5-N-[2-(oxolan-3-yl)ethyl]-1,3-benzothiazole-4,5-diamine
CID 114129613
5-N-(2,2,3,3-tetrafluoropropyl)-1,3-benzothiazole-4,5-diamine
CID 114169082
2-[(4-amino-1,3-benzothiazol-5-yl)amino]-N-ethylacetamide
CID 43566791
5-N-[(5-ethylthiophen-2-yl)methyl]-1,3-benzothiazole-4,5-diamine
CID 106007437
5-[(4-nitro-1,3-benzothiazol-5-yl)amino]pentanamide
CID 106238932

Frequently Asked Questions

What is the IUPAC name of 5-[(4-amino-1,3-benzothiazol-5-yl)amino]pentan-1-ol?
The IUPAC name of 5-[(4-amino-1,3-benzothiazol-5-yl)amino]pentan-1-ol (CID 107316527) is 5-[(4-amino-1,3-benzothiazol-5-yl)amino]pentan-1-ol.
What is the SMILES notation for 5-[(4-amino-1,3-benzothiazol-5-yl)amino]pentan-1-ol?
The canonical SMILES for 5-[(4-amino-1,3-benzothiazol-5-yl)amino]pentan-1-ol is Nc1c(NCCCCCO)ccc2scnc12.
What is the InChIKey of 5-[(4-amino-1,3-benzothiazol-5-yl)amino]pentan-1-ol?
The InChIKey is BCJHVNHSHXKLHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3OS/c13-11-9(14-6-2-1-3-7-16)4-5-10-12(11)15-8-17-10/h4-5,8,14,16H,1-3,6-7,13H2.
What are the key properties of 5-[(4-amino-1,3-benzothiazol-5-yl)amino]pentan-1-ol?
5-[(4-amino-1,3-benzothiazol-5-yl)amino]pentan-1-ol has a molecular weight of 251.35 g/mol, XLogP of 2.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-amino-1,3-benzothiazol-5-yl)amino]pentan-1-ol is sourced from PubChem (CID 107316527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).