[5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid

C22H20FN5O3S — CID 166708716

IUPAC[5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(-c2ccc(-c3nc4ccc(NCC(O)CF)cc4s3)cn2)cn1
InChIInChI=1S/C22H20FN5O3S/c1-28(22(30)31)20-7-3-13(10-26-20)17-5-2-14(11-25-17)21-27-18-6-4-15(8-19(18)32-21)24-12-16(29)9-23/h2-8,10-11,16,24,29H,9,12H2,1H3,(H,30,31)
InChIKeyKLCKVCNBAOMEPM-UHFFFAOYSA-N
MW453.50 g/mol
LogP4.28
Rot. Bonds7

About [5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid

[5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid (PubChem CID 166708716) has the molecular formula C22H20FN5O3S and a molecular weight of 453.50 g/mol. Its IUPAC name is [5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid.

Molecular Properties

Compound Name[5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid
PubChem CID166708716
Molecular FormulaC22H20FN5O3S
Molecular Weight453.50 g/mol
Exact Mass453.13
IUPAC Name[5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid
SMILESCN(C(=O)O)c1ccc(-c2ccc(-c3nc4ccc(NCC(O)CF)cc4s3)cn2)cn1
InChIInChI=1S/C22H20FN5O3S/c1-28(22(30)31)20-7-3-13(10-26-20)17-5-2-14(11-25-17)21-27-18-6-4-15(8-19(18)32-21)24-12-16(29)9-23/h2-8,10-11,16,24,29H,9,12H2,1H3,(H,30,31)
InChIKeyKLCKVCNBAOMEPM-UHFFFAOYSA-N
XLogP4.28
TPSA111.47 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 54.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid with MolForge

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Related Compounds

(2S)-1-[[2-[4-[6-(methylamino)-3-pyridinyl]phenyl]-1,3-benzothiazol-6-yl]amino]propan-2-ol
CID 146253145
3-[6-[(3-chloro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]phenol
CID 168639126
3-[4-(6-ethoxy-1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
CID 168594942
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
[5-(1,3-benzothiazol-2-yl)-2-pyridinyl]methyl-tert-butylcarbamic acid
CID 67276718
2-fluoro-N-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1,3-benzothiazol-6-yl]acetamide
CID 174577285
1-chloro-3-[(2-ethyl-1,3-benzothiazol-6-yl)amino]propan-2-ol
CID 168638641
methyl-[5-[4-[6-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-2-yl]but-3-en-1-ynyl]-2-pyridinyl]carbamic acid
CID 175933107
tert-butyl N-[5-[4-[6-(dimethylamino)-1,3-benzothiazol-2-yl]phenyl]-2-pyridinyl]-N-(1-hydroxy-2-methylpropan-2-yl)carbamate
CID 166127103
N'-benzyl-N-[4-(6-methyl-1,3-benzothiazol-2-yl)phenyl]-N'-propan-2-yloxamide
CID 108503570
3-[3-(1,3-benzothiazol-2-yl)anilino]propane-1,2-diol
CID 168597036

Frequently Asked Questions

What is the IUPAC name of [5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid?
The IUPAC name of [5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid (CID 166708716) is [5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid.
What is the SMILES notation for [5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid?
The canonical SMILES for [5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid is CN(C(=O)O)c1ccc(-c2ccc(-c3nc4ccc(NCC(O)CF)cc4s3)cn2)cn1.
What is the InChIKey of [5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid?
The InChIKey is KLCKVCNBAOMEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3S/c1-28(22(30)31)20-7-3-13(10-26-20)17-5-2-14(11-25-17)21-27-18-6-4-15(8-19(18)32-21)24-12-16(29)9-23/h2-8,10-11,16,24,29H,9,12H2,1H3,(H,30,31).
What are the key properties of [5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid?
[5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid has a molecular weight of 453.50 g/mol, XLogP of 4.28, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-[6-[(3-fluoro-2-hydroxypropyl)amino]-1,3-benzothiazol-2-yl]-2-pyridinyl]-2-pyridinyl]-methylcarbamic acid is sourced from PubChem (CID 166708716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).