N-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C33H28N6O4S — CID 130474982

About N-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 130474982) has the molecular formula C33H28N6O4S and a molecular weight of 604.69 g/mol. Its IUPAC name is N-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-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: N-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 130474982
• Molecular Formula: C33H28N6O4S
• Molecular Weight: 604.69 g/mol
• Exact Mass: 604.19
• IUPAC Name: N-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: N#CC(=CC1CC1)C(=O)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)C1
• InChI: InChI=1S/C33H28N6O4S/c34-18-21(17-20-8-9-20)32(41)38-16-4-5-22(19-38)36-30(40)29-28-27-26(14-15-35-31(27)44-29)39(33(42)37-28)23-10-12-25(13-11-23)43-24-6-2-1-3-7-24/h1-3,6-7,10-15,17,20,22H,4-5,8-9,16,19H2,(H,36,40)(H,37,42)
• InChIKey: FCLCENVXXRODMN-UHFFFAOYSA-N
• XLogP: 6.35
• TPSA: 127.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.69
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-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 N-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 130474982) is N-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-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 N-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-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 N-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is N#CC(=CC1CC1)C(=O)N1CCCC(NC(=O)c2sc3nccc4c3c2NC(=O)N4c2ccc(Oc3ccccc3)cc2)C1.

What is the InChIKey of N-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is FCLCENVXXRODMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28N6O4S/c34-18-21(17-20-8-9-20)32(41)38-16-4-5-22(19-38)36-30(40)29-28-27-26(14-15-35-31(27)44-29)39(33(42)37-28)23-10-12-25(13-11-23)43-24-6-2-1-3-7-24/h1-3,6-7,10-15,17,20,22H,4-5,8-9,16,19H2,(H,36,40)(H,37,42).

What are the key properties of N-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

N-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-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 604.69 g/mol, XLogP of 6.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-cyano-3-cyclopropylprop-2-enoyl)piperidin-3-yl]-6-oxo-7-(4-phenoxyphenyl)-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 130474982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).