(2S)-1-[[2-[6-[6-(dimethylamino)-3-pyridinyl]-2-fluoro-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]-3-fluoropropan-2-ol

C22H21F2N5OS — CID 146253150

IUPAC(2S)-1-[[2-[6-[6-(dimethylamino)-3-pyridinyl]-2-fluoro-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]-3-fluoropropan-2-ol
SMILESCN(C)c1ccc(-c2ccc(-c3nc4ccc(NC[C@H](O)CF)cc4s3)c(F)n2)cn1
InChIInChI=1S/C22H21F2N5OS/c1-29(2)20-8-3-13(11-26-20)17-7-5-16(21(24)27-17)22-28-18-6-4-14(9-19(18)31-22)25-12-15(30)10-23/h3-9,11,15,25,30H,10,12H2,1-2H3/t15-/m1/s1
InChIKeyBJWJYASIJQNSAK-OAHLLOKOSA-N
MW441.51 g/mol
LogP4.37
Rot. Bonds7

About (2S)-1-[[2-[6-[6-(dimethylamino)-3-pyridinyl]-2-fluoro-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]-3-fluoropropan-2-ol

(2S)-1-[[2-[6-[6-(dimethylamino)-3-pyridinyl]-2-fluoro-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]-3-fluoropropan-2-ol (PubChem CID 146253150) has the molecular formula C22H21F2N5OS and a molecular weight of 441.51 g/mol. Its IUPAC name is (2S)-1-[[2-[6-[6-(dimethylamino)-3-pyridinyl]-2-fluoro-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]-3-fluoropropan-2-ol.

Molecular Properties

Compound Name(2S)-1-[[2-[6-[6-(dimethylamino)-3-pyridinyl]-2-fluoro-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]-3-fluoropropan-2-ol
PubChem CID146253150
Molecular FormulaC22H21F2N5OS
Molecular Weight441.51 g/mol
Exact Mass441.14
IUPAC Name(2S)-1-[[2-[6-[6-(dimethylamino)-3-pyridinyl]-2-fluoro-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]-3-fluoropropan-2-ol
SMILESCN(C)c1ccc(-c2ccc(-c3nc4ccc(NC[C@H](O)CF)cc4s3)c(F)n2)cn1
InChIInChI=1S/C22H21F2N5OS/c1-29(2)20-8-3-13(11-26-20)17-7-5-16(21(24)27-17)22-28-18-6-4-14(9-19(18)31-22)25-12-15(30)10-23/h3-9,11,15,25,30H,10,12H2,1-2H3/t15-/m1/s1
InChIKeyBJWJYASIJQNSAK-OAHLLOKOSA-N
XLogP4.37
TPSA74.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-[6-[6-(dimethylamino)-3-pyridinyl]-2-fluoro-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]-3-fluoropropan-2-ol?
The IUPAC name of (2S)-1-[[2-[6-[6-(dimethylamino)-3-pyridinyl]-2-fluoro-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]-3-fluoropropan-2-ol (CID 146253150) is (2S)-1-[[2-[6-[6-(dimethylamino)-3-pyridinyl]-2-fluoro-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]-3-fluoropropan-2-ol.
What is the SMILES notation for (2S)-1-[[2-[6-[6-(dimethylamino)-3-pyridinyl]-2-fluoro-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]-3-fluoropropan-2-ol?
The canonical SMILES for (2S)-1-[[2-[6-[6-(dimethylamino)-3-pyridinyl]-2-fluoro-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]-3-fluoropropan-2-ol is CN(C)c1ccc(-c2ccc(-c3nc4ccc(NC[C@H](O)CF)cc4s3)c(F)n2)cn1.
What is the InChIKey of (2S)-1-[[2-[6-[6-(dimethylamino)-3-pyridinyl]-2-fluoro-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]-3-fluoropropan-2-ol?
The InChIKey is BJWJYASIJQNSAK-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21F2N5OS/c1-29(2)20-8-3-13(11-26-20)17-7-5-16(21(24)27-17)22-28-18-6-4-14(9-19(18)31-22)25-12-15(30)10-23/h3-9,11,15,25,30H,10,12H2,1-2H3/t15-/m1/s1.
What are the key properties of (2S)-1-[[2-[6-[6-(dimethylamino)-3-pyridinyl]-2-fluoro-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]-3-fluoropropan-2-ol?
(2S)-1-[[2-[6-[6-(dimethylamino)-3-pyridinyl]-2-fluoro-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]-3-fluoropropan-2-ol has a molecular weight of 441.51 g/mol, XLogP of 4.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-[6-[6-(dimethylamino)-3-pyridinyl]-2-fluoro-3-pyridinyl]-1,3-benzothiazol-6-yl]amino]-3-fluoropropan-2-ol is sourced from PubChem (CID 146253150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).