2-[methyl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]amino]acetic acid

C20H24N6O3S2 — CID 154653536

About 2-[methyl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]amino]acetic acid

2-[methyl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]amino]acetic acid (PubChem CID 154653536) has the molecular formula C20H24N6O3S2 and a molecular weight of 460.59 g/mol. Its IUPAC name is 2-[methyl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[methyl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]amino]acetic acid
• PubChem CID: 154653536
• Molecular Formula: C20H24N6O3S2
• Molecular Weight: 460.59 g/mol
• Exact Mass: 460.14
• IUPAC Name: 2-[methyl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]amino]acetic acid
• SMILES: CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N(C)CC(=O)O)cc3s2)nc1
• InChI: InChI=1S/C20H24N6O3S2/c1-12(7-21-19-22-9-14(30-3)10-23-19)8-24-20-25-15-5-4-13(6-16(15)31-20)18(29)26(2)11-17(27)28/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,24,25)(H,27,28)(H,21,22,23)/t12-/m0/s1
• InChIKey: QUYRIYXCAMLAMW-LBPRGKRZSA-N
• XLogP: 3.12
• TPSA: 120.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.59
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]amino]acetic acid?

The IUPAC name of 2-[methyl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]amino]acetic acid (CID 154653536) is 2-[methyl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[methyl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[methyl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]amino]acetic acid is CSc1cnc(NC[C@H](C)CNc2nc3ccc(C(=O)N(C)CC(=O)O)cc3s2)nc1.

What is the InChIKey of 2-[methyl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]amino]acetic acid?

The InChIKey is QUYRIYXCAMLAMW-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H24N6O3S2/c1-12(7-21-19-22-9-14(30-3)10-23-19)8-24-20-25-15-5-4-13(6-16(15)31-20)18(29)26(2)11-17(27)28/h4-6,9-10,12H,7-8,11H2,1-3H3,(H,24,25)(H,27,28)(H,21,22,23)/t12-/m0/s1.

What are the key properties of 2-[methyl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]amino]acetic acid?

2-[methyl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]amino]acetic acid has a molecular weight of 460.59 g/mol, XLogP of 3.12, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[methyl-[2-[[(2S)-2-methyl-3-[(5-methylsulfanylpyrimidin-2-yl)amino]propyl]amino]-1,3-benzothiazole-6-carbonyl]amino]acetic acid is sourced from PubChem (CID 154653536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).