2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1H-pyrazol-5-yl)acetamide

C15H15N5O2S2 — CID 47835500

About 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1H-pyrazol-5-yl)acetamide

2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1H-pyrazol-5-yl)acetamide (PubChem CID 47835500) has the molecular formula C15H15N5O2S2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1H-pyrazol-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1H-pyrazol-5-yl)acetamide
• PubChem CID: 47835500
• Molecular Formula: C15H15N5O2S2
• Molecular Weight: 361.45 g/mol
• Exact Mass: 361.07
• IUPAC Name: 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1H-pyrazol-5-yl)acetamide
• SMILES: O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)Nc1ccn[nH]1
• InChI: InChI=1S/C15H15N5O2S2/c21-12(17-10-4-5-16-20-10)7-23-6-11-18-14(22)13-8-2-1-3-9(8)24-15(13)19-11/h4-5H,1-3,6-7H2,(H,18,19,22)(H2,16,17,20,21)
• InChIKey: XKMAPBZEIYRWJD-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 103.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.45
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1H-pyrazol-5-yl)acetamide?

The IUPAC name of 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1H-pyrazol-5-yl)acetamide (CID 47835500) is 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1H-pyrazol-5-yl)acetamide.

What is the SMILES notation for 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1H-pyrazol-5-yl)acetamide?

The canonical SMILES for 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1H-pyrazol-5-yl)acetamide is O=C(CSCc1nc2sc3c(c2c(=O)[nH]1)CCC3)Nc1ccn[nH]1.

What is the InChIKey of 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1H-pyrazol-5-yl)acetamide?

The InChIKey is XKMAPBZEIYRWJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N5O2S2/c21-12(17-10-4-5-16-20-10)7-23-6-11-18-14(22)13-8-2-1-3-9(8)24-15(13)19-11/h4-5H,1-3,6-7H2,(H,18,19,22)(H2,16,17,20,21).

What are the key properties of 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1H-pyrazol-5-yl)acetamide?

2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1H-pyrazol-5-yl)acetamide has a molecular weight of 361.45 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methylsulfanyl]-N-(1H-pyrazol-5-yl)acetamide is sourced from PubChem (CID 47835500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).