1-[(2S,6R)-4-[8-(4-chlorothiophen-3-yl)-12-cyclopropyloxy-2-hydroxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one

C28H30ClF3N4O3S2 — CID 166145736

About 1-[(2S,6R)-4-[8-(4-chlorothiophen-3-yl)-12-cyclopropyloxy-2-hydroxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one

1-[(2S,6R)-4-[8-(4-chlorothiophen-3-yl)-12-cyclopropyloxy-2-hydroxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (PubChem CID 166145736) has the molecular formula C28H30ClF3N4O3S2 and a molecular weight of 627.15 g/mol. Its IUPAC name is 1-[(2S,6R)-4-[8-(4-chlorothiophen-3-yl)-12-cyclopropyloxy-2-hydroxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(2S,6R)-4-[8-(4-chlorothiophen-3-yl)-12-cyclopropyloxy-2-hydroxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
• PubChem CID: 166145736
• Molecular Formula: C28H30ClF3N4O3S2
• Molecular Weight: 627.15 g/mol
• Exact Mass: 626.14
• IUPAC Name: 1-[(2S,6R)-4-[8-(4-chlorothiophen-3-yl)-12-cyclopropyloxy-2-hydroxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1[C@H](C)CN(C2=NC(O)N3CC(OC4CC4)CSc4c(-c5cscc5Cl)c(C(F)(F)F)cc2c43)C[C@@H]1C
• InChI: InChI=1S/C28H30ClF3N4O3S2/c1-4-22(37)36-14(2)8-34(9-15(36)3)26-18-7-20(28(30,31)32)23(19-12-40-13-21(19)29)25-24(18)35(27(38)33-26)10-17(11-41-25)39-16-5-6-16/h4,7,12-17,27,38H,1,5-6,8-11H2,2-3H3/t14-,15+,17?,27?
• InChIKey: ZLWGGQNVQLVRCP-VTIFTRHQSA-N
• XLogP: 5.69
• TPSA: 68.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.15
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-4-[8-(4-chlorothiophen-3-yl)-12-cyclopropyloxy-2-hydroxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(2S,6R)-4-[8-(4-chlorothiophen-3-yl)-12-cyclopropyloxy-2-hydroxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one (CID 166145736) is 1-[(2S,6R)-4-[8-(4-chlorothiophen-3-yl)-12-cyclopropyloxy-2-hydroxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(2S,6R)-4-[8-(4-chlorothiophen-3-yl)-12-cyclopropyloxy-2-hydroxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(2S,6R)-4-[8-(4-chlorothiophen-3-yl)-12-cyclopropyloxy-2-hydroxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1[C@H](C)CN(C2=NC(O)N3CC(OC4CC4)CSc4c(-c5cscc5Cl)c(C(F)(F)F)cc2c43)C[C@@H]1C.

What is the InChIKey of 1-[(2S,6R)-4-[8-(4-chlorothiophen-3-yl)-12-cyclopropyloxy-2-hydroxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

The InChIKey is ZLWGGQNVQLVRCP-VTIFTRHQSA-N. The full InChI is InChI=1S/C28H30ClF3N4O3S2/c1-4-22(37)36-14(2)8-34(9-15(36)3)26-18-7-20(28(30,31)32)23(19-12-40-13-21(19)29)25-24(18)35(27(38)33-26)10-17(11-41-25)39-16-5-6-16/h4,7,12-17,27,38H,1,5-6,8-11H2,2-3H3/t14-,15+,17?,27?.

What are the key properties of 1-[(2S,6R)-4-[8-(4-chlorothiophen-3-yl)-12-cyclopropyloxy-2-hydroxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one?

1-[(2S,6R)-4-[8-(4-chlorothiophen-3-yl)-12-cyclopropyloxy-2-hydroxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one has a molecular weight of 627.15 g/mol, XLogP of 5.69, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S,6R)-4-[8-(4-chlorothiophen-3-yl)-12-cyclopropyloxy-2-hydroxy-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166145736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).