4-(1,3-benzoxazol-2-ylsulfanyl)-3-(propylamino)butan-1-ol

C14H20N2O2S — CID 64928930

IUPAC4-(1,3-benzoxazol-2-ylsulfanyl)-3-(propylamino)butan-1-ol
SMILESCCCNC(CCO)CSc1nc2ccccc2o1
InChIInChI=1S/C14H20N2O2S/c1-2-8-15-11(7-9-17)10-19-14-16-12-5-3-4-6-13(12)18-14/h3-6,11,15,17H,2,7-10H2,1H3
InChIKeyABDCMMPMWMYRFJ-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.67
Rot. Bonds8

About 4-(1,3-benzoxazol-2-ylsulfanyl)-3-(propylamino)butan-1-ol

4-(1,3-benzoxazol-2-ylsulfanyl)-3-(propylamino)butan-1-ol (PubChem CID 64928930) has the molecular formula C14H20N2O2S and a molecular weight of 280.39 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-ylsulfanyl)-3-(propylamino)butan-1-ol.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-ylsulfanyl)-3-(propylamino)butan-1-ol
PubChem CID64928930
Molecular FormulaC14H20N2O2S
Molecular Weight280.39 g/mol
Exact Mass280.12
IUPAC Name4-(1,3-benzoxazol-2-ylsulfanyl)-3-(propylamino)butan-1-ol
SMILESCCCNC(CCO)CSc1nc2ccccc2o1
InChIInChI=1S/C14H20N2O2S/c1-2-8-15-11(7-9-17)10-19-14-16-12-5-3-4-6-13(12)18-14/h3-6,11,15,17H,2,7-10H2,1H3
InChIKeyABDCMMPMWMYRFJ-UHFFFAOYSA-N
XLogP2.67
TPSA58.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-benzoxazol-2-ylsulfanyl)-N-propylbutan-2-amine
CID 64650346
3-(1,3-benzoxazol-2-ylsulfanyl)-2-(methylamino)propan-1-ol
CID 64805790
2-amino-3-(1,3-benzoxazol-2-ylsulfanyl)propan-1-ol
CID 64805983
4-(1,3-benzoxazol-2-ylsulfanyl)-1-phenylbutane-1,3-diol
CID 23928188
2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
CID 53211552
1-(1,3-benzoxazol-2-ylsulfanyl)-3-methoxypropan-2-ol
CID 5333015
(2R)-2-(1,3-benzoxazol-2-ylsulfanyl)-N-propylpropanamide
CID 26733168
2-(1,3-benzoxazol-2-ylsulfanyl)-N-pentan-3-ylacetamide
CID 2693066
4-(1,3-benzoxazol-2-ylsulfanyl)butan-1-ol
CID 43510116
3-(propylamino)-4-(4,5,6-trimethylpyrimidin-2-yl)sulfanylbutan-1-ol
CID 65041207
1-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]-N-propylpentan-2-amine
CID 106927844
2-(1,3-benzoxazol-2-ylsulfanyl)-1-(2-methylphenyl)ethanamine
CID 64647808

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-3-(propylamino)butan-1-ol?
The IUPAC name of 4-(1,3-benzoxazol-2-ylsulfanyl)-3-(propylamino)butan-1-ol (CID 64928930) is 4-(1,3-benzoxazol-2-ylsulfanyl)-3-(propylamino)butan-1-ol.
What is the SMILES notation for 4-(1,3-benzoxazol-2-ylsulfanyl)-3-(propylamino)butan-1-ol?
The canonical SMILES for 4-(1,3-benzoxazol-2-ylsulfanyl)-3-(propylamino)butan-1-ol is CCCNC(CCO)CSc1nc2ccccc2o1.
What is the InChIKey of 4-(1,3-benzoxazol-2-ylsulfanyl)-3-(propylamino)butan-1-ol?
The InChIKey is ABDCMMPMWMYRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2S/c1-2-8-15-11(7-9-17)10-19-14-16-12-5-3-4-6-13(12)18-14/h3-6,11,15,17H,2,7-10H2,1H3.
What are the key properties of 4-(1,3-benzoxazol-2-ylsulfanyl)-3-(propylamino)butan-1-ol?
4-(1,3-benzoxazol-2-ylsulfanyl)-3-(propylamino)butan-1-ol has a molecular weight of 280.39 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-ylsulfanyl)-3-(propylamino)butan-1-ol is sourced from PubChem (CID 64928930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).