(2S)-1-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol

C22H22N4OS — CID 146253145

IUPAC(2S)-1-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol
SMILESCNc1ccc(-c2ccc(-c3nc4ccc(NC[C@H](C)O)cc4s3)cc2)cn1
InChIInChI=1S/C22H22N4OS/c1-14(27)12-24-18-8-9-19-20(11-18)28-22(26-19)16-5-3-15(4-6-16)17-7-10-21(23-2)25-13-17/h3-11,13-14,24,27H,12H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyLNUZGTMRSOVASP-AWEZNQCLSA-N
MW390.51 g/mol
LogP4.86
Rot. Bonds6

About (2S)-1-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol

(2S)-1-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol (PubChem CID 146253145) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is (2S)-1-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol
PubChem CID146253145
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name(2S)-1-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol
SMILESCNc1ccc(-c2ccc(-c3nc4ccc(NC[C@H](C)O)cc4s3)cc2)cn1
InChIInChI=1S/C22H22N4OS/c1-14(27)12-24-18-8-9-19-20(11-18)28-22(26-19)16-5-3-15(4-6-16)17-7-10-21(23-2)25-13-17/h3-11,13-14,24,27H,12H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeyLNUZGTMRSOVASP-AWEZNQCLSA-N
XLogP4.86
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-1-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol with MolForge

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Related Compounds

N-ethyl-5-[4-(6-methoxy-1,3-benzothiazol-2-yl)phenyl]pyridin-2-amine
CID 146253209
[5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid
CID 166708716
3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
CID 168594942
(2S)-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propane-1,2-diol
CID 122413466
1-(18F)fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CID 52933240
(2S)-1-fluoro-3-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]propan-2-ol
CID 122413432
3-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenol
CID 168639126
1-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-3-(2-methylpropyl)thiourea
CID 19687140
4-[6-(2-fluoroethoxy)-1,3-benzothiazol-2-yl]-N-methylaniline
CID 75238702
5-(4-ethylphenyl)-N-methylpyridin-2-amine
CID 143417999
2-[4-(2-(18F)fluoropropylamino)phenyl]-1,3-benzothiazol-6-ol;4-[6-(methoxymethoxy)-1,3-benzothiazol-2-yl]-N-(2-methylpropyl)aniline
CID 158778148
2-[2-[[2-[4-(methylamino)phenyl]-1,3-benzothiazol-6-yl]oxy]ethoxy]ethanol
CID 68933643

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol?
The IUPAC name of (2S)-1-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol (CID 146253145) is (2S)-1-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol.
What is the SMILES notation for (2S)-1-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol?
The canonical SMILES for (2S)-1-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol is CNc1ccc(-c2ccc(-c3nc4ccc(NC[C@H](C)O)cc4s3)cc2)cn1.
What is the InChIKey of (2S)-1-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol?
The InChIKey is LNUZGTMRSOVASP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-14(27)12-24-18-8-9-19-20(11-18)28-22(26-19)16-5-3-15(4-6-16)17-7-10-21(23-2)25-13-17/h3-11,13-14,24,27H,12H2,1-2H3,(H,23,25)/t14-/m0/s1.
What are the key properties of (2S)-1-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol?
(2S)-1-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol has a molecular weight of 390.51 g/mol, XLogP of 4.86, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol is sourced from PubChem (CID 146253145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).