ethane;methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-methylsulfanylamino]methyl]benzoate

C19H27N3O2S2 — CID 145239324

About ethane;methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-methylsulfanylamino]methyl]benzoate

ethane;methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-methylsulfanylamino]methyl]benzoate (PubChem CID 145239324) has the molecular formula C19H27N3O2S2 and a molecular weight of 393.58 g/mol. Its IUPAC name is ethane;methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-methylsulfanylamino]methyl]benzoate.

Molecular Properties

• Compound Name: ethane;methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-methylsulfanylamino]methyl]benzoate
• PubChem CID: 145239324
• Molecular Formula: C19H27N3O2S2
• Molecular Weight: 393.58 g/mol
• Exact Mass: 393.15
• IUPAC Name: ethane;methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-methylsulfanylamino]methyl]benzoate
• SMILES: CC.COC(=O)c1ccc(CN(SC)c2nc3c(s2)CN(C)CC3)cc1
• InChI: InChI=1S/C17H21N3O2S2.C2H6/c1-19-9-8-14-15(11-19)24-17(18-14)20(23-3)10-12-4-6-13(7-5-12)16(21)22-2;1-2/h4-7H,8-11H2,1-3H3;1-2H3
• InChIKey: QBCNIBZUENNFAP-UHFFFAOYSA-N
• XLogP: 4.23
• TPSA: 45.67 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.58
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-methylsulfanylamino]methyl]benzoate?

The IUPAC name of ethane;methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-methylsulfanylamino]methyl]benzoate (CID 145239324) is ethane;methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-methylsulfanylamino]methyl]benzoate.

What is the SMILES notation for ethane;methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-methylsulfanylamino]methyl]benzoate?

The canonical SMILES for ethane;methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-methylsulfanylamino]methyl]benzoate is CC.COC(=O)c1ccc(CN(SC)c2nc3c(s2)CN(C)CC3)cc1.

What is the InChIKey of ethane;methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-methylsulfanylamino]methyl]benzoate?

The InChIKey is QBCNIBZUENNFAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S2.C2H6/c1-19-9-8-14-15(11-19)24-17(18-14)20(23-3)10-12-4-6-13(7-5-12)16(21)22-2;1-2/h4-7H,8-11H2,1-3H3;1-2H3.

What are the key properties of ethane;methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-methylsulfanylamino]methyl]benzoate?

ethane;methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-methylsulfanylamino]methyl]benzoate has a molecular weight of 393.58 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;methyl 4-[[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl)-methylsulfanylamino]methyl]benzoate is sourced from PubChem (CID 145239324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).