5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide

C21H24FN9OS2 — CID 154653813

IUPAC5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESCSc1cnc(NC[C@H](C)CNc2nc3cc(F)c(C(=O)NCc4nncn4C)cc3s2)nc1
InChIInChI=1S/C21H24FN9OS2/c1-12(6-24-20-25-8-13(33-3)9-26-20)7-27-21-29-16-5-15(22)14(4-17(16)34-21)19(32)23-10-18-30-28-11-31(18)2/h4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,23,32)(H,27,29)(H,24,25,26)/t12-/m0/s1
InChIKeyVPIMCSMTCVGXEK-LBPRGKRZSA-N
MW501.62 g/mol
LogP3.17
Rot. Bonds10

About 5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide

5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 154653813) has the molecular formula C21H24FN9OS2 and a molecular weight of 501.62 g/mol. Its IUPAC name is 5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID154653813
Molecular FormulaC21H24FN9OS2
Molecular Weight501.62 g/mol
Exact Mass501.15
IUPAC Name5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESCSc1cnc(NC[C@H](C)CNc2nc3cc(F)c(C(=O)NCc4nncn4C)cc3s2)nc1
InChIInChI=1S/C21H24FN9OS2/c1-12(6-24-20-25-8-13(33-3)9-26-20)7-27-21-29-16-5-15(22)14(4-17(16)34-21)19(32)23-10-18-30-28-11-31(18)2/h4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,23,32)(H,27,29)(H,24,25,26)/t12-/m0/s1
InChIKeyVPIMCSMTCVGXEK-LBPRGKRZSA-N
XLogP3.17
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.62
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide with MolForge

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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]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide (CID 154653813) is 5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide is CSc1cnc(NC[C@H](C)CNc2nc3cc(F)c(C(=O)NCc4nncn4C)cc3s2)nc1.
What is the InChIKey of 5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is VPIMCSMTCVGXEK-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H24FN9OS2/c1-12(6-24-20-25-8-13(33-3)9-26-20)7-27-21-29-16-5-15(22)14(4-17(16)34-21)19(32)23-10-18-30-28-11-31(18)2/h4-5,8-9,11-12H,6-7,10H2,1-3H3,(H,23,32)(H,27,29)(H,24,25,26)/t12-/m0/s1.
What are the key properties of 5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide?
5-fluoro-2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 501.62 g/mol, XLogP of 3.17, 10 rotatable bonds, 3 hydrogen bond donors, and 11 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]-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 154653813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).