N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(2-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

C28H32N6O3S — CID 129234370

About N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(2-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide

N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(2-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (PubChem CID 129234370) has the molecular formula C28H32N6O3S and a molecular weight of 532.67 g/mol. Its IUPAC name is N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(2-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-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-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(2-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• PubChem CID: 129234370
• Molecular Formula: C28H32N6O3S
• Molecular Weight: 532.67 g/mol
• Exact Mass: 532.23
• IUPAC Name: N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(2-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide
• SMILES: C=CC(=C)N[C@H]1CCCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(OC(C)C)nc1C
• InChI: InChI=1S/C28H32N6O3S/c1-6-16(4)30-18-9-7-8-10-19(18)32-26(35)25-24-23-21(13-14-29-27(23)38-25)34(28(36)33-24)20-11-12-22(31-17(20)5)37-15(2)3/h6,11-15,18-19,30H,1,4,7-10H2,2-3,5H3,(H,32,35)(H,33,36)/t18-,19+/m0/s1
• InChIKey: MIDOGEKKQQOXEK-RBUKOAKNSA-N
• XLogP: 5.80
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.67
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(2-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-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-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(2-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide (CID 129234370) is N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(2-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-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-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(2-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-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-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(2-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide is C=CC(=C)N[C@H]1CCCC[C@H]1NC(=O)c1sc2nccc3c2c1NC(=O)N3c1ccc(OC(C)C)nc1C.

What is the InChIKey of N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(2-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

The InChIKey is MIDOGEKKQQOXEK-RBUKOAKNSA-N. The full InChI is InChI=1S/C28H32N6O3S/c1-6-16(4)30-18-9-7-8-10-19(18)32-26(35)25-24-23-21(13-14-29-27(23)38-25)34(28(36)33-24)20-11-12-22(31-17(20)5)37-15(2)3/h6,11-15,18-19,30H,1,4,7-10H2,2-3,5H3,(H,32,35)(H,33,36)/t18-,19+/m0/s1.

What are the key properties of N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(2-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-2-thia-5,7,11-triazatricyclo[6.3.1.04,12]dodeca-1(11),3,8(12),9-tetraene-3-carboxamide?

N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(2-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-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 532.67 g/mol, XLogP of 5.80, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S)-2-(buta-1,3-dien-2-ylamino)cyclohexyl]-7-(2-methyl-6-propan-2-yloxy-3-pyridinyl)-6-oxo-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 129234370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).