(12R)-8-(4-chlorothiophen-2-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-12-[(5-methyl-1,2-oxazol-3-yl)oxy]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

C30H29ClF3N5O4S2 — CID 166145768

About (12R)-8-(4-chlorothiophen-2-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-12-[(5-methyl-1,2-oxazol-3-yl)oxy]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one

(12R)-8-(4-chlorothiophen-2-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-12-[(5-methyl-1,2-oxazol-3-yl)oxy]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (PubChem CID 166145768) has the molecular formula C30H29ClF3N5O4S2 and a molecular weight of 680.17 g/mol. Its IUPAC name is (12R)-8-(4-chlorothiophen-2-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-12-[(5-methyl-1,2-oxazol-3-yl)oxy]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

Molecular Properties

• Compound Name: (12R)-8-(4-chlorothiophen-2-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-12-[(5-methyl-1,2-oxazol-3-yl)oxy]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• PubChem CID: 166145768
• Molecular Formula: C30H29ClF3N5O4S2
• Molecular Weight: 680.17 g/mol
• Exact Mass: 679.13
• IUPAC Name: (12R)-8-(4-chlorothiophen-2-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-12-[(5-methyl-1,2-oxazol-3-yl)oxy]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one
• SMILES: C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SC[C@](C)(Oc2cc(C)on2)C3)C[C@@H]1C
• InChI: InChI=1S/C30H29ClF3N5O4S2/c1-6-23(40)39-15(2)10-37(11-16(39)3)27-19-9-20(30(32,33)34)24(21-8-18(31)12-44-21)26-25(19)38(28(41)35-27)13-29(5,14-45-26)42-22-7-17(4)43-36-22/h6-9,12,15-16H,1,10-11,13-14H2,2-5H3/t15-,16+,29-/m1/s1
• InChIKey: LXOAGADBZPWIFJ-HDBFXVAESA-N
• XLogP: 6.65
• TPSA: 93.70 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.17
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (12R)-8-(4-chlorothiophen-2-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-12-[(5-methyl-1,2-oxazol-3-yl)oxy]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The IUPAC name of (12R)-8-(4-chlorothiophen-2-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-12-[(5-methyl-1,2-oxazol-3-yl)oxy]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one (CID 166145768) is (12R)-8-(4-chlorothiophen-2-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-12-[(5-methyl-1,2-oxazol-3-yl)oxy]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one.

What is the SMILES notation for (12R)-8-(4-chlorothiophen-2-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-12-[(5-methyl-1,2-oxazol-3-yl)oxy]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The canonical SMILES for (12R)-8-(4-chlorothiophen-2-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-12-[(5-methyl-1,2-oxazol-3-yl)oxy]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5cc(Cl)cs5)c(C(F)(F)F)cc24)SC[C@](C)(Oc2cc(C)on2)C3)C[C@@H]1C.

What is the InChIKey of (12R)-8-(4-chlorothiophen-2-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-12-[(5-methyl-1,2-oxazol-3-yl)oxy]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

The InChIKey is LXOAGADBZPWIFJ-HDBFXVAESA-N. The full InChI is InChI=1S/C30H29ClF3N5O4S2/c1-6-23(40)39-15(2)10-37(11-16(39)3)27-19-9-20(30(32,33)34)24(21-8-18(31)12-44-21)26-25(19)38(28(41)35-27)13-29(5,14-45-26)42-22-7-17(4)43-36-22/h6-9,12,15-16H,1,10-11,13-14H2,2-5H3/t15-,16+,29-/m1/s1.

What are the key properties of (12R)-8-(4-chlorothiophen-2-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-12-[(5-methyl-1,2-oxazol-3-yl)oxy]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one?

(12R)-8-(4-chlorothiophen-2-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-12-[(5-methyl-1,2-oxazol-3-yl)oxy]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one has a molecular weight of 680.17 g/mol, XLogP of 6.65, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (12R)-8-(4-chlorothiophen-2-yl)-4-[(3R,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-12-methyl-12-[(5-methyl-1,2-oxazol-3-yl)oxy]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.4.1.05,14]tetradeca-3,5,7,9(14)-tetraen-2-one is sourced from PubChem (CID 166145768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).