5-fluoro-N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide

C19H23FN6O2S2 — CID 154653447

IUPAC5-fluoro-N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESCSc1cnc(NC[C@H](C)CNc2nc3cc(F)c(C(=O)NCCO)cc3s2)nc1
InChIInChI=1S/C19H23FN6O2S2/c1-11(7-22-18-23-9-12(29-2)10-24-18)8-25-19-26-15-6-14(20)13(5-16(15)30-19)17(28)21-3-4-27/h5-6,9-11,27H,3-4,7-8H2,1-2H3,(H,21,28)(H,25,26)(H,22,23,24)/t11-/m0/s1
InChIKeyLUIQNWFPNJWPKW-NSHDSACASA-N
MW450.57 g/mol
LogP2.83
Rot. Bonds10

About 5-fluoro-N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide

5-fluoro-N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide (PubChem CID 154653447) has the molecular formula C19H23FN6O2S2 and a molecular weight of 450.57 g/mol. Its IUPAC name is 5-fluoro-N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide
PubChem CID154653447
Molecular FormulaC19H23FN6O2S2
Molecular Weight450.57 g/mol
Exact Mass450.13
IUPAC Name5-fluoro-N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide
SMILESCSc1cnc(NC[C@H](C)CNc2nc3cc(F)c(C(=O)NCCO)cc3s2)nc1
InChIInChI=1S/C19H23FN6O2S2/c1-11(7-22-18-23-9-12(29-2)10-24-18)8-25-19-26-15-6-14(20)13(5-16(15)30-19)17(28)21-3-4-27/h5-6,9-11,27H,3-4,7-8H2,1-2H3,(H,21,28)(H,25,26)(H,22,23,24)/t11-/m0/s1
InChIKeyLUIQNWFPNJWPKW-NSHDSACASA-N
XLogP2.83
TPSA112.06 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.57
LogP ≤ 52.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 5-fluoro-N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide (CID 154653447) is 5-fluoro-N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 5-fluoro-N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 5-fluoro-N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide is CSc1cnc(NC[C@H](C)CNc2nc3cc(F)c(C(=O)NCCO)cc3s2)nc1.
What is the InChIKey of 5-fluoro-N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?
The InChIKey is LUIQNWFPNJWPKW-NSHDSACASA-N. The full InChI is InChI=1S/C19H23FN6O2S2/c1-11(7-22-18-23-9-12(29-2)10-24-18)8-25-19-26-15-6-14(20)13(5-16(15)30-19)17(28)21-3-4-27/h5-6,9-11,27H,3-4,7-8H2,1-2H3,(H,21,28)(H,25,26)(H,22,23,24)/t11-/m0/s1.
What are the key properties of 5-fluoro-N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide?
5-fluoro-N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide has a molecular weight of 450.57 g/mol, XLogP of 2.83, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-(2-hydroxyethyl)-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 154653447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).