4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol

C13H18N2OS — CID 113246457

IUPAC4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol
SMILESCC(O)CCN(C)Cc1nc2ccccc2s1
InChIInChI=1S/C13H18N2OS/c1-10(16)7-8-15(2)9-13-14-11-5-3-4-6-12(11)17-13/h3-6,10,16H,7-9H2,1-2H3
InChIKeyZDNWXKJWUPZBDW-UHFFFAOYSA-N
MW250.37 g/mol
LogP2.50
Rot. Bonds5

About 4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol

4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol (PubChem CID 113246457) has the molecular formula C13H18N2OS and a molecular weight of 250.37 g/mol. Its IUPAC name is 4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol.

Molecular Properties

Compound Name4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol
PubChem CID113246457
Molecular FormulaC13H18N2OS
Molecular Weight250.37 g/mol
Exact Mass250.11
IUPAC Name4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol
SMILESCC(O)CCN(C)Cc1nc2ccccc2s1
InChIInChI=1S/C13H18N2OS/c1-10(16)7-8-15(2)9-13-14-11-5-3-4-6-12(11)17-13/h3-6,10,16H,7-9H2,1-2H3
InChIKeyZDNWXKJWUPZBDW-UHFFFAOYSA-N
XLogP2.50
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoic acid
CID 13285746
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylethane-1,2-diamine
CID 62687569
N'-(1,3-benzothiazol-2-ylmethyl)-N'-methylpropane-1,3-diamine
CID 81492934
methyl 3-[1,3-benzothiazol-2-ylmethyl(methyl)amino]propanoate
CID 60699740
(2S)-2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N,N-dimethylpropanamide
CID 8803349
4-(1,3-benzothiazol-2-ylmethylamino)butan-2-ol
CID 64912246
methyl N-[2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]acetyl]carbamate
CID 8803258
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-benzyl-N-propan-2-ylacetamide
CID 34758404
N'-(1,3-benzothiazol-2-ylmethyl)-N-cyclopropyl-N'-methylethane-1,2-diamine
CID 104631221
2-[1,3-benzothiazol-2-ylmethyl(methyl)amino]-N-prop-2-ynylacetamide
CID 26645461
1-(1,3-benzothiazol-2-yl)-3-hydroxybutan-2-one
CID 103451335
N-(1,3-benzothiazol-2-ylmethyl)-N-(2-bromoethyl)propan-2-amine
CID 104632043

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol?
The IUPAC name of 4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol (CID 113246457) is 4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol.
What is the SMILES notation for 4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol?
The canonical SMILES for 4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol is CC(O)CCN(C)Cc1nc2ccccc2s1.
What is the InChIKey of 4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol?
The InChIKey is ZDNWXKJWUPZBDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS/c1-10(16)7-8-15(2)9-13-14-11-5-3-4-6-12(11)17-13/h3-6,10,16H,7-9H2,1-2H3.
What are the key properties of 4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol?
4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol has a molecular weight of 250.37 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-benzothiazol-2-ylmethyl(methyl)amino]butan-2-ol is sourced from PubChem (CID 113246457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).