[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone

C21H26FN7OS2 — CID 155002948

IUPAC[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone
SMILESCSc1cnc(NC[C@H](C)CNc2nc3cc(F)c(C(=O)N4CCNCC4)cc3s2)nc1
InChIInChI=1S/C21H26FN7OS2/c1-13(9-24-20-25-11-14(31-2)12-26-20)10-27-21-28-17-8-16(22)15(7-18(17)32-21)19(30)29-5-3-23-4-6-29/h7-8,11-13,23H,3-6,9-10H2,1-2H3,(H,27,28)(H,24,25,26)/t13-/m0/s1
InChIKeyHXVPERFEBKBGSA-ZDUSSCGKSA-N
MW475.62 g/mol
LogP3.15
Rot. Bonds8

About [5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone

[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone (PubChem CID 155002948) has the molecular formula C21H26FN7OS2 and a molecular weight of 475.62 g/mol. Its IUPAC name is [5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone.

Molecular Properties

Compound Name[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone
PubChem CID155002948
Molecular FormulaC21H26FN7OS2
Molecular Weight475.62 g/mol
Exact Mass475.16
IUPAC Name[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone
SMILESCSc1cnc(NC[C@H](C)CNc2nc3cc(F)c(C(=O)N4CCNCC4)cc3s2)nc1
InChIInChI=1S/C21H26FN7OS2/c1-13(9-24-20-25-11-14(31-2)12-26-20)10-27-21-28-17-8-16(22)15(7-18(17)32-21)19(30)29-5-3-23-4-6-29/h7-8,11-13,23H,3-6,9-10H2,1-2H3,(H,27,28)(H,24,25,26)/t13-/m0/s1
InChIKeyHXVPERFEBKBGSA-ZDUSSCGKSA-N
XLogP3.15
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.62
LogP ≤ 53.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone?
The IUPAC name of [5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone (CID 155002948) is [5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone.
What is the SMILES notation for [5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone?
The canonical SMILES for [5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone is CSc1cnc(NC[C@H](C)CNc2nc3cc(F)c(C(=O)N4CCNCC4)cc3s2)nc1.
What is the InChIKey of [5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone?
The InChIKey is HXVPERFEBKBGSA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26FN7OS2/c1-13(9-24-20-25-11-14(31-2)12-26-20)10-27-21-28-17-8-16(22)15(7-18(17)32-21)19(30)29-5-3-23-4-6-29/h7-8,11-13,23H,3-6,9-10H2,1-2H3,(H,27,28)(H,24,25,26)/t13-/m0/s1.
What are the key properties of [5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone?
[5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone has a molecular weight of 475.62 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazol-6-yl]-piperazin-1-ylmethanone is sourced from PubChem (CID 155002948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).