1-[(5-methylsulfanylpyrimidin-2-yl)amino]-3-[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]propan-2-ol

C19H24N6O4S3 — CID 154653482

About 1-[(5-methylsulfanylpyrimidin-2-yl)amino]-3-[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]propan-2-ol

1-[(5-methylsulfanylpyrimidin-2-yl)amino]-3-[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]propan-2-ol (PubChem CID 154653482) has the molecular formula C19H24N6O4S3 and a molecular weight of 496.64 g/mol. Its IUPAC name is 1-[(5-methylsulfanylpyrimidin-2-yl)amino]-3-[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-[(5-methylsulfanylpyrimidin-2-yl)amino]-3-[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]propan-2-ol
• PubChem CID: 154653482
• Molecular Formula: C19H24N6O4S3
• Molecular Weight: 496.64 g/mol
• Exact Mass: 496.10
• IUPAC Name: 1-[(5-methylsulfanylpyrimidin-2-yl)amino]-3-[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]propan-2-ol
• SMILES: CSc1cnc(NCC(O)CNc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3s2)nc1
• InChI: InChI=1S/C19H24N6O4S3/c1-30-14-11-21-18(22-12-14)20-9-13(26)10-23-19-24-16-3-2-15(8-17(16)31-19)32(27,28)25-4-6-29-7-5-25/h2-3,8,11-13,26H,4-7,9-10H2,1H3,(H,23,24)(H,20,21,22)
• InChIKey: SYIIOEZPTJTBHG-UHFFFAOYSA-N
• XLogP: 1.71
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.64
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[(5-methylsulfanylpyrimidin-2-yl)amino]-3-[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]propan-2-ol?

The IUPAC name of 1-[(5-methylsulfanylpyrimidin-2-yl)amino]-3-[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]propan-2-ol (CID 154653482) is 1-[(5-methylsulfanylpyrimidin-2-yl)amino]-3-[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]propan-2-ol.

What is the SMILES notation for 1-[(5-methylsulfanylpyrimidin-2-yl)amino]-3-[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]propan-2-ol?

The canonical SMILES for 1-[(5-methylsulfanylpyrimidin-2-yl)amino]-3-[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]propan-2-ol is CSc1cnc(NCC(O)CNc2nc3ccc(S(=O)(=O)N4CCOCC4)cc3s2)nc1.

What is the InChIKey of 1-[(5-methylsulfanylpyrimidin-2-yl)amino]-3-[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]propan-2-ol?

The InChIKey is SYIIOEZPTJTBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O4S3/c1-30-14-11-21-18(22-12-14)20-9-13(26)10-23-19-24-16-3-2-15(8-17(16)31-19)32(27,28)25-4-6-29-7-5-25/h2-3,8,11-13,26H,4-7,9-10H2,1H3,(H,23,24)(H,20,21,22).

What are the key properties of 1-[(5-methylsulfanylpyrimidin-2-yl)amino]-3-[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]propan-2-ol?

1-[(5-methylsulfanylpyrimidin-2-yl)amino]-3-[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]propan-2-ol has a molecular weight of 496.64 g/mol, XLogP of 1.71, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(5-methylsulfanylpyrimidin-2-yl)amino]-3-[(6-morpholin-4-ylsulfonyl-1,3-benzothiazol-2-yl)amino]propan-2-ol is sourced from PubChem (CID 154653482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).