4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide

C22H17F2N3O3S — CID 71609695

IUPAC4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)c1ccc(-c2ncc(C[C@@H](O)CO)cc2F)cc1
InChIInChI=1S/C22H17F2N3O3S/c23-15-5-6-18-19(9-15)31-22(26-18)27-21(30)14-3-1-13(2-4-14)20-17(24)8-12(10-25-20)7-16(29)11-28/h1-6,8-10,16,28-29H,7,11H2,(H,26,27,30)/t16-/m1/s1
InChIKeyANFUHQUPNSLEOX-MRXNPFEDSA-N
MW441.46 g/mol
LogP3.78
Rot. Bonds6

About 4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide

4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (PubChem CID 71609695) has the molecular formula C22H17F2N3O3S and a molecular weight of 441.46 g/mol. Its IUPAC name is 4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
PubChem CID71609695
Molecular FormulaC22H17F2N3O3S
Molecular Weight441.46 g/mol
Exact Mass441.10
IUPAC Name4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
SMILESO=C(Nc1nc2ccc(F)cc2s1)c1ccc(-c2ncc(C[C@@H](O)CO)cc2F)cc1
InChIInChI=1S/C22H17F2N3O3S/c23-15-5-6-18-19(9-15)31-22(26-18)27-21(30)14-3-1-13(2-4-14)20-17(24)8-12(10-25-20)7-16(29)11-28/h1-6,8-10,16,28-29H,7,11H2,(H,26,27,30)/t16-/m1/s1
InChIKeyANFUHQUPNSLEOX-MRXNPFEDSA-N
XLogP3.78
TPSA95.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.46
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide with MolForge

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Related Compounds

4-[5-[[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide
CID 89409972
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(3-methyl-2-pyridinyl)benzamide
CID 71609204
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-(methylsulfonylmethyl)benzamide
CID 8006451
1-[(1R)-2-[[3-chloro-5-[(2R)-2,3-dihydroxypropyl]-2-pyridinyl]amino]-1-methoxyethyl]-3-(6-fluoro-1,3-benzothiazol-2-yl)urea
CID 148944787
N-(6-fluoro-1,3-benzothiazol-2-yl)-3,4-dimethoxybenzamide
CID 2996365
N-(6-chloro-1,3-benzothiazol-2-yl)-4-[5-(2,3-dihydroxypropyl)-3-fluoro-2-pyridinyl]piperazine-1-carboxamide
CID 88547480
6-[3-chloro-5-[(1S)-1,2-dihydroxyethyl]-2-pyridinyl]-N-(5-fluoro-1,3-benzothiazol-2-yl)pyridine-3-carboxamide
CID 90126781
N-(6-fluoro-1,3-benzothiazol-2-yl)-4-[3-fluoro-5-[(1S,2S)-1,2,3-trihydroxypropyl]-2-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxamide
CID 56597493
N-(6-fluoro-1,3-benzothiazol-2-yl)-6-morpholin-4-ylpyridine-3-carboxamide
CID 18143056
N-(5-fluoro-6-methyl-1,3-benzothiazol-2-yl)-4-methylbenzamide
CID 141404422
4-(6-fluoro-1,3-benzothiazol-2-yl)benzohydrazide
CID 50850273
4-fluoro-N-[6-(N'-propan-2-ylcarbamimidoyl)-1,3-benzothiazol-2-yl]benzamide;hydrochloride
CID 25259297

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
The IUPAC name of 4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide (CID 71609695) is 4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide.
What is the SMILES notation for 4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
The canonical SMILES for 4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is O=C(Nc1nc2ccc(F)cc2s1)c1ccc(-c2ncc(C[C@@H](O)CO)cc2F)cc1.
What is the InChIKey of 4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
The InChIKey is ANFUHQUPNSLEOX-MRXNPFEDSA-N. The full InChI is InChI=1S/C22H17F2N3O3S/c23-15-5-6-18-19(9-15)31-22(26-18)27-21(30)14-3-1-13(2-4-14)20-17(24)8-12(10-25-20)7-16(29)11-28/h1-6,8-10,16,28-29H,7,11H2,(H,26,27,30)/t16-/m1/s1.
What are the key properties of 4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide?
4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide has a molecular weight of 441.46 g/mol, XLogP of 3.78, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2R)-2,3-dihydroxypropyl]-3-fluoro-2-pyridinyl]-N-(6-fluoro-1,3-benzothiazol-2-yl)benzamide is sourced from PubChem (CID 71609695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).