N-[(1S,2R)-2-[[[7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-hydroxymethyl]amino]cyclohexyl]prop-2-enamide

C28H32N6O4S — CID 129233882

About N-[(1S,2R)-2-[[[7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-hydroxymethyl]amino]cyclohexyl]prop-2-enamide

N-[(1S,2R)-2-[[[7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-hydroxymethyl]amino]cyclohexyl]prop-2-enamide (PubChem CID 129233882) has the molecular formula C28H32N6O4S and a molecular weight of 548.67 g/mol. Its IUPAC name is N-[(1S,2R)-2-[[[7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-hydroxymethyl]amino]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[(1S,2R)-2-[[[7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-hydroxymethyl]amino]cyclohexyl]prop-2-enamide
• PubChem CID: 129233882
• Molecular Formula: C28H32N6O4S
• Molecular Weight: 548.67 g/mol
• Exact Mass: 548.22
• IUPAC Name: N-[(1S,2R)-2-[[[7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-hydroxymethyl]amino]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)N[C@H]1CCCC[C@H]1NC(O)c1sc2nccc3c2c1NC(=O)N3c1ccc(OC2CCC2)nc1C
• InChI: InChI=1S/C28H32N6O4S/c1-3-21(35)31-17-9-4-5-10-18(17)32-26(36)25-24-23-20(13-14-29-27(23)39-25)34(28(37)33-24)19-11-12-22(30-15(19)2)38-16-7-6-8-16/h3,11-14,16-18,26,32,36H,1,4-10H2,2H3,(H,31,35)(H,33,37)/t17-,18+,26?/m0/s1
• InChIKey: KNZDOCXEYMEFIJ-NJNVLPOUSA-N
• XLogP: 4.81
• TPSA: 128.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.67
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R)-2-[[[7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-hydroxymethyl]amino]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[(1S,2R)-2-[[[7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-hydroxymethyl]amino]cyclohexyl]prop-2-enamide (CID 129233882) is N-[(1S,2R)-2-[[[7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-hydroxymethyl]amino]cyclohexyl]prop-2-enamide.

What is the SMILES notation for N-[(1S,2R)-2-[[[7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-hydroxymethyl]amino]cyclohexyl]prop-2-enamide?

The canonical SMILES for N-[(1S,2R)-2-[[[7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-hydroxymethyl]amino]cyclohexyl]prop-2-enamide is C=CC(=O)N[C@H]1CCCC[C@H]1NC(O)c1sc2nccc3c2c1NC(=O)N3c1ccc(OC2CCC2)nc1C.

What is the InChIKey of N-[(1S,2R)-2-[[[7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-hydroxymethyl]amino]cyclohexyl]prop-2-enamide?

The InChIKey is KNZDOCXEYMEFIJ-NJNVLPOUSA-N. The full InChI is InChI=1S/C28H32N6O4S/c1-3-21(35)31-17-9-4-5-10-18(17)32-26(36)25-24-23-20(13-14-29-27(23)39-25)34(28(37)33-24)19-11-12-22(30-15(19)2)38-16-7-6-8-16/h3,11-14,16-18,26,32,36H,1,4-10H2,2H3,(H,31,35)(H,33,37)/t17-,18+,26?/m0/s1.

What are the key properties of N-[(1S,2R)-2-[[[7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-hydroxymethyl]amino]cyclohexyl]prop-2-enamide?

N-[(1S,2R)-2-[[[7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-hydroxymethyl]amino]cyclohexyl]prop-2-enamide has a molecular weight of 548.67 g/mol, XLogP of 4.81, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S,2R)-2-[[[7-(6-cyclobutyloxy-2-methyl-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraen-3-yl]-hydroxymethyl]amino]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 129233882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).