(2S)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]propan-2-ol

C12H20N2OS — CID 103906390

IUPAC(2S)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]propan-2-ol
SMILESCC(NC[C@H](C)O)c1nc2c(s1)CCCC2
InChIInChI=1S/C12H20N2OS/c1-8(15)7-13-9(2)12-14-10-5-3-4-6-11(10)16-12/h8-9,13,15H,3-7H2,1-2H3/t8-,9?/m0/s1
InChIKeyDLUGITCDKLCHDX-IENPIDJESA-N
MW240.37 g/mol
LogP2.05
Rot. Bonds4

About (2S)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]propan-2-ol

(2S)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]propan-2-ol (PubChem CID 103906390) has the molecular formula C12H20N2OS and a molecular weight of 240.37 g/mol. Its IUPAC name is (2S)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]propan-2-ol
PubChem CID103906390
Molecular FormulaC12H20N2OS
Molecular Weight240.37 g/mol
Exact Mass240.13
IUPAC Name(2S)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]propan-2-ol
SMILESCC(NC[C@H](C)O)c1nc2c(s1)CCCC2
InChIInChI=1S/C12H20N2OS/c1-8(15)7-13-9(2)12-14-10-5-3-4-6-11(10)16-12/h8-9,13,15H,3-7H2,1-2H3/t8-,9?/m0/s1
InChIKeyDLUGITCDKLCHDX-IENPIDJESA-N
XLogP2.05
TPSA45.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethylamino]-3-pyrrolidin-1-ylpropan-2-ol
CID 110017270
1-(4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-yl)-N-methylethanamine
CID 5152860
(2R)-2-[(3S)-3-methylmorpholin-4-yl]-N-[(1S)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethyl]propan-1-amine
CID 99851106
[3-[[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethylamino]methyl]oxetan-3-yl]methanol
CID 110017310
1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
CID 4311279
2-propan-2-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazole;2-propan-2-yl-4,5,6,7-tetrahydro-1,3-benzothiazole;2-propan-2-yl-5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazole
CID 167624671
(1S)-2-amino-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanol
CID 82670663
N-[1-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-yl)ethyl]-1-methylsulfanylpropan-2-amine
CID 115869707
N-[1-(5,6,7,8-tetrahydro-4H-cyclohepta[d][1,3]thiazol-2-yl)ethyl]prop-2-enamide
CID 139016663
N-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethanamine
CID 75445047
N,2-dimethyl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)propan-1-amine
CID 61333005
2-methyl-N-propan-2-yl-1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)butan-1-amine
CID 61335438

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]propan-2-ol?
The IUPAC name of (2S)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]propan-2-ol (CID 103906390) is (2S)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]propan-2-ol.
What is the SMILES notation for (2S)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]propan-2-ol?
The canonical SMILES for (2S)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]propan-2-ol is CC(NC[C@H](C)O)c1nc2c(s1)CCCC2.
What is the InChIKey of (2S)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]propan-2-ol?
The InChIKey is DLUGITCDKLCHDX-IENPIDJESA-N. The full InChI is InChI=1S/C12H20N2OS/c1-8(15)7-13-9(2)12-14-10-5-3-4-6-11(10)16-12/h8-9,13,15H,3-7H2,1-2H3/t8-,9?/m0/s1.
What are the key properties of (2S)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]propan-2-ol?
(2S)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]propan-2-ol has a molecular weight of 240.37 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[1-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)ethylamino]propan-2-ol is sourced from PubChem (CID 103906390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).