1-propan-2-yl-3-[5-[3-(tetrazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea

C18H20N8O2S — CID 90529727

About 1-propan-2-yl-3-[5-[3-(tetrazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea

1-propan-2-yl-3-[5-[3-(tetrazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea (PubChem CID 90529727) has the molecular formula C18H20N8O2S and a molecular weight of 412.48 g/mol. Its IUPAC name is 1-propan-2-yl-3-[5-[3-(tetrazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea.

Molecular Properties

• Compound Name: 1-propan-2-yl-3-[5-[3-(tetrazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
• PubChem CID: 90529727
• Molecular Formula: C18H20N8O2S
• Molecular Weight: 412.48 g/mol
• Exact Mass: 412.14
• IUPAC Name: 1-propan-2-yl-3-[5-[3-(tetrazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea
• SMILES: CC(C)NC(=O)Nc1nc2c(s1)CN(C(=O)c1cccc(-n3cnnn3)c1)CC2
• InChI: InChI=1S/C18H20N8O2S/c1-11(2)20-17(28)22-18-21-14-6-7-25(9-15(14)29-18)16(27)12-4-3-5-13(8-12)26-10-19-23-24-26/h3-5,8,10-11H,6-7,9H2,1-2H3,(H2,20,21,22,28)
• InChIKey: HRGUEHNAPOEJCB-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 117.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.48
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[5-[3-(tetrazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?

The IUPAC name of 1-propan-2-yl-3-[5-[3-(tetrazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea (CID 90529727) is 1-propan-2-yl-3-[5-[3-(tetrazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea.

What is the SMILES notation for 1-propan-2-yl-3-[5-[3-(tetrazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?

The canonical SMILES for 1-propan-2-yl-3-[5-[3-(tetrazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea is CC(C)NC(=O)Nc1nc2c(s1)CN(C(=O)c1cccc(-n3cnnn3)c1)CC2.

What is the InChIKey of 1-propan-2-yl-3-[5-[3-(tetrazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?

The InChIKey is HRGUEHNAPOEJCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O2S/c1-11(2)20-17(28)22-18-21-14-6-7-25(9-15(14)29-18)16(27)12-4-3-5-13(8-12)26-10-19-23-24-26/h3-5,8,10-11H,6-7,9H2,1-2H3,(H2,20,21,22,28).

What are the key properties of 1-propan-2-yl-3-[5-[3-(tetrazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea?

1-propan-2-yl-3-[5-[3-(tetrazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea has a molecular weight of 412.48 g/mol, XLogP of 1.85, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-propan-2-yl-3-[5-[3-(tetrazol-1-yl)benzoyl]-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridin-2-yl]urea is sourced from PubChem (CID 90529727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).