2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]butan-1-ol

C16H18N2O2S — CID 43215803

IUPAC2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]butan-1-ol
SMILESCCC(CO)NCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C16H18N2O2S/c1-2-11(10-19)17-9-12-7-8-14(20-12)16-18-13-5-3-4-6-15(13)21-16/h3-8,11,17,19H,2,9-10H2,1H3
InChIKeyXKHJGPHPORUSPZ-UHFFFAOYSA-N
MW302.40 g/mol
LogP3.42
Rot. Bonds6

About 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]butan-1-ol

2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]butan-1-ol (PubChem CID 43215803) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]butan-1-ol.

Molecular Properties

Compound Name2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]butan-1-ol
PubChem CID43215803
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC Name2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]butan-1-ol
SMILESCCC(CO)NCc1ccc(-c2nc3ccccc3s2)o1
InChIInChI=1S/C16H18N2O2S/c1-2-11(10-19)17-9-12-7-8-14(20-12)16-18-13-5-3-4-6-15(13)21-16/h3-8,11,17,19H,2,9-10H2,1H3
InChIKeyXKHJGPHPORUSPZ-UHFFFAOYSA-N
XLogP3.42
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-4-methylsulfanylbutan-1-ol
CID 111449592
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-2-methylbutan-1-amine
CID 62693051
2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]hexanoic acid
CID 120510258
N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]acetamide
CID 46456159
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-(1-hydroxypropan-2-yl)urea
CID 110892932
2-[(5-phenylfuran-2-yl)methylamino]butan-1-ol;hydrochloride
CID 6463695
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]-3-methoxypropan-2-ol
CID 111423035
2-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-1,3-benzothiazole
CID 854969
1-[5-(1,3-benzothiazol-2-yl)furan-2-yl]-N-[(1-methylcyclopropyl)methyl]methanamine
CID 103724345
1-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]-3-tert-butyl-2-methylguanidine
CID 110965982
1-[5-(1,3-benzothiazol-2-yl)furan-2-yl]propan-2-amine
CID 170891330
4-amino-N-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methyl]pentanamide
CID 120559538

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]butan-1-ol?
The IUPAC name of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]butan-1-ol (CID 43215803) is 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]butan-1-ol.
What is the SMILES notation for 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]butan-1-ol?
The canonical SMILES for 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]butan-1-ol is CCC(CO)NCc1ccc(-c2nc3ccccc3s2)o1.
What is the InChIKey of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]butan-1-ol?
The InChIKey is XKHJGPHPORUSPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-2-11(10-19)17-9-12-7-8-14(20-12)16-18-13-5-3-4-6-15(13)21-16/h3-8,11,17,19H,2,9-10H2,1H3.
What are the key properties of 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]butan-1-ol?
2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]butan-1-ol has a molecular weight of 302.40 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(1,3-benzothiazol-2-yl)furan-2-yl]methylamino]butan-1-ol is sourced from PubChem (CID 43215803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).