1-(1,2-benzothiazol-4-yloxy)-3-(3-methylpentan-3-ylamino)propan-2-ol

C16H24N2O2S — CID 3059641

IUPAC1-(1,2-benzothiazol-4-yloxy)-3-(3-methylpentan-3-ylamino)propan-2-ol
SMILESCCC(C)(CC)NCC(O)COc1cccc2sncc12
InChIInChI=1S/C16H24N2O2S/c1-4-16(3,5-2)17-9-12(19)11-20-14-7-6-8-15-13(14)10-18-21-15/h6-8,10,12,17,19H,4-5,9,11H2,1-3H3
InChIKeyZTNZWNVGSCEYEV-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.20
Rot. Bonds8

About 1-(1,2-benzothiazol-4-yloxy)-3-(3-methylpentan-3-ylamino)propan-2-ol

1-(1,2-benzothiazol-4-yloxy)-3-(3-methylpentan-3-ylamino)propan-2-ol (PubChem CID 3059641) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-(1,2-benzothiazol-4-yloxy)-3-(3-methylpentan-3-ylamino)propan-2-ol.

Molecular Properties

Compound Name1-(1,2-benzothiazol-4-yloxy)-3-(3-methylpentan-3-ylamino)propan-2-ol
PubChem CID3059641
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-(1,2-benzothiazol-4-yloxy)-3-(3-methylpentan-3-ylamino)propan-2-ol
SMILESCCC(C)(CC)NCC(O)COc1cccc2sncc12
InChIInChI=1S/C16H24N2O2S/c1-4-16(3,5-2)17-9-12(19)11-20-14-7-6-8-15-13(14)10-18-21-15/h6-8,10,12,17,19H,4-5,9,11H2,1-3H3
InChIKeyZTNZWNVGSCEYEV-UHFFFAOYSA-N
XLogP3.20
TPSA54.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,2-benzothiazol-4-yloxy)-3-(butan-2-ylamino)propan-2-ol
CID 3051857
1-(1,2-benzothiazol-4-yloxy)-3-(1,2,3,4-tetrahydronaphthalen-2-ylamino)propan-2-ol;hydrochloride
CID 14750999
1-(3-methylpentan-3-ylamino)-3-phenoxypropan-2-ol
CID 113253719
1-naphthalen-1-yloxy-3-(2,3,3-trimethylbutan-2-ylamino)propan-2-ol
CID 3076139
1-(2,5-dichlorophenoxy)-3-(3-methylpentan-3-ylamino)propan-2-ol
CID 103746646
1-(3-ethylpentan-3-ylamino)-3-(2-methoxyphenoxy)propan-2-ol
CID 65038779
1-(tert-butylamino)-3-(2-tert-butylphenoxy)propan-2-ol;hydrochloride
CID 2873516
1-[(2-methyl-1-phenylpropan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 22640874
(2R)-1-(tert-butylamino)-3-(2-methylphenoxy)propan-2-ol
CID 27319600
1-(tert-butylamino)-3-(2,3-difluorophenoxy)propan-2-ol
CID 115476114
1-(1H-indol-4-yloxy)-3-(2-propan-2-ylsulfanylbutan-2-ylamino)propan-2-ol
CID 23335526
4-[2-hydroxy-3-(2-methylsulfanylbutan-2-ylamino)propoxy]-1H-indole-2-carboxylic acid
CID 23335494

Frequently Asked Questions

What is the IUPAC name of 1-(1,2-benzothiazol-4-yloxy)-3-(3-methylpentan-3-ylamino)propan-2-ol?
The IUPAC name of 1-(1,2-benzothiazol-4-yloxy)-3-(3-methylpentan-3-ylamino)propan-2-ol (CID 3059641) is 1-(1,2-benzothiazol-4-yloxy)-3-(3-methylpentan-3-ylamino)propan-2-ol.
What is the SMILES notation for 1-(1,2-benzothiazol-4-yloxy)-3-(3-methylpentan-3-ylamino)propan-2-ol?
The canonical SMILES for 1-(1,2-benzothiazol-4-yloxy)-3-(3-methylpentan-3-ylamino)propan-2-ol is CCC(C)(CC)NCC(O)COc1cccc2sncc12.
What is the InChIKey of 1-(1,2-benzothiazol-4-yloxy)-3-(3-methylpentan-3-ylamino)propan-2-ol?
The InChIKey is ZTNZWNVGSCEYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-4-16(3,5-2)17-9-12(19)11-20-14-7-6-8-15-13(14)10-18-21-15/h6-8,10,12,17,19H,4-5,9,11H2,1-3H3.
What are the key properties of 1-(1,2-benzothiazol-4-yloxy)-3-(3-methylpentan-3-ylamino)propan-2-ol?
1-(1,2-benzothiazol-4-yloxy)-3-(3-methylpentan-3-ylamino)propan-2-ol has a molecular weight of 308.45 g/mol, XLogP of 3.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-benzothiazol-4-yloxy)-3-(3-methylpentan-3-ylamino)propan-2-ol is sourced from PubChem (CID 3059641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).