6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C22H20N6O3S — CID 129234092

About 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129234092) has the molecular formula C22H20N6O3S and a molecular weight of 448.51 g/mol. Its IUPAC name is 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

Molecular Properties

• Compound Name: 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129234092
• Molecular Formula: C22H20N6O3S
• Molecular Weight: 448.51 g/mol
• Exact Mass: 448.13
• IUPAC Name: 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(=O)NC1CCCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cccnc1
• InChI: InChI=1S/C22H20N6O3S/c1-2-16(29)25-13-6-3-7-14(13)26-20(30)19-18-17-15(8-10-24-21(17)32-19)28(22(31)27-18)12-5-4-9-23-11-12/h2,4-5,8-11,13-14H,1,3,6-7H2,(H,25,29)(H,26,30)(H,27,31)
• InChIKey: AMKOMDRNDUXHIC-UHFFFAOYSA-N
• XLogP: 3.33
• TPSA: 116.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.51
LogP ≤ 5	3.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The IUPAC name of 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129234092) is 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide.

What is the SMILES notation for 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The canonical SMILES for 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=O)NC1CCCC1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1cccnc1.

What is the InChIKey of 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is AMKOMDRNDUXHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O3S/c1-2-16(29)25-13-6-3-7-14(13)26-20(30)19-18-17-15(8-10-24-21(17)32-19)28(22(31)27-18)12-5-4-9-23-11-12/h2,4-5,8-11,13-14H,1,3,6-7H2,(H,25,29)(H,26,30)(H,27,31).

What are the key properties of 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide has a molecular weight of 448.51 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-oxo-N-[2-(prop-2-enoylamino)cyclopentyl]-7-pyridin-3-yl-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is sourced from PubChem (CID 129234092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).