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

C21H25N9OS2 — CID 154653921

IUPAC2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCc4ncnn4C)cc3s2)nc1
InChIInChI=1S/C21H25N9OS2/c1-13(7-23-20-24-9-15(32-3)10-25-20)8-26-21-29-16-5-4-14(6-17(16)33-21)19(31)22-11-18-27-12-28-30(18)2/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,22,31)(H,26,29)(H,23,24,25)/t13-/m0/s1
InChIKeyVCZHQHFSXWLCRL-ZDUSSCGKSA-N
MW483.63 g/mol
LogP3.03
Rot. Bonds10

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

2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide (PubChem CID 154653921) has the molecular formula C21H25N9OS2 and a molecular weight of 483.63 g/mol. Its IUPAC name is 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide.

Molecular Properties

Compound Name2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide
PubChem CID154653921
Molecular FormulaC21H25N9OS2
Molecular Weight483.63 g/mol
Exact Mass483.16
IUPAC Name2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide
SMILESCSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCc4ncnn4C)cc3s2)nc1
InChIInChI=1S/C21H25N9OS2/c1-13(7-23-20-24-9-15(32-3)10-25-20)8-26-21-29-16-5-4-14(6-17(16)33-21)19(31)22-11-18-27-12-28-30(18)2/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,22,31)(H,26,29)(H,23,24,25)/t13-/m0/s1
InChIKeyVCZHQHFSXWLCRL-ZDUSSCGKSA-N
XLogP3.03
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 53.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide?
The IUPAC name of 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide (CID 154653921) is 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide.
What is the SMILES notation for 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide?
The canonical SMILES for 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide is CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)NCc4ncnn4C)cc3s2)nc1.
What is the InChIKey of 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide?
The InChIKey is VCZHQHFSXWLCRL-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H25N9OS2/c1-13(7-23-20-24-9-15(32-3)10-25-20)8-26-21-29-16-5-4-14(6-17(16)33-21)19(31)22-11-18-27-12-28-30(18)2/h4-6,9-10,12-13H,7-8,11H2,1-3H3,(H,22,31)(H,26,29)(H,23,24,25)/t13-/m0/s1.
What are the key properties of 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide?
2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide has a molecular weight of 483.63 g/mol, XLogP of 3.03, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]-1,3-benzothiazole-6-carboxamide is sourced from PubChem (CID 154653921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).