8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-12-cyclopropyl-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

C28H27F3N6O2S3 — CID 166145890

IUPAC8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-12-cyclopropyl-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESC=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5scc6sc(N)nc56)c(C(F)(F)F)cc24)SCC3C2CC2)C[C@@H]1C
InChIInChI=1S/C28H27F3N6O2S3/c1-4-19(38)36-12(2)8-35(9-13(36)3)25-15-7-16(28(29,30)31)20(23-21-18(11-41-23)42-26(32)33-21)24-22(15)37(27(39)34-25)17(10-40-24)14-5-6-14/h4,7,11-14,17H,1,5-6,8-10H2,2-3H3,(H2,32,33)/t12-,13+,17?
InChIKeyNRWQWLPFFUQXJD-MPYYAJLASA-N
MW632.76 g/mol
LogP6.00
Rot. Bonds4

About 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-12-cyclopropyl-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one

8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-12-cyclopropyl-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (PubChem CID 166145890) has the molecular formula C28H27F3N6O2S3 and a molecular weight of 632.76 g/mol. Its IUPAC name is 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-12-cyclopropyl-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.

Molecular Properties

Compound Name8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-12-cyclopropyl-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
PubChem CID166145890
Molecular FormulaC28H27F3N6O2S3
Molecular Weight632.76 g/mol
Exact Mass632.13
IUPAC Name8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-12-cyclopropyl-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one
SMILESC=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5scc6sc(N)nc56)c(C(F)(F)F)cc24)SCC3C2CC2)C[C@@H]1C
InChIInChI=1S/C28H27F3N6O2S3/c1-4-19(38)36-12(2)8-35(9-13(36)3)25-15-7-16(28(29,30)31)20(23-21-18(11-41-23)42-26(32)33-21)24-22(15)37(27(39)34-25)17(10-40-24)14-5-6-14/h4,7,11-14,17H,1,5-6,8-10H2,2-3H3,(H2,32,33)/t12-,13+,17?
InChIKeyNRWQWLPFFUQXJD-MPYYAJLASA-N
XLogP6.00
TPSA97.35 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.76
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-12-cyclopropyl-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-12-cyclopropyl-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The IUPAC name of 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-12-cyclopropyl-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one (CID 166145890) is 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-12-cyclopropyl-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one.
What is the SMILES notation for 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-12-cyclopropyl-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The canonical SMILES for 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-12-cyclopropyl-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is C=CC(=O)N1[C@H](C)CN(c2nc(=O)n3c4c(c(-c5scc6sc(N)nc56)c(C(F)(F)F)cc24)SCC3C2CC2)C[C@@H]1C.
What is the InChIKey of 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-12-cyclopropyl-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
The InChIKey is NRWQWLPFFUQXJD-MPYYAJLASA-N. The full InChI is InChI=1S/C28H27F3N6O2S3/c1-4-19(38)36-12(2)8-35(9-13(36)3)25-15-7-16(28(29,30)31)20(23-21-18(11-41-23)42-26(32)33-21)24-22(15)37(27(39)34-25)17(10-40-24)14-5-6-14/h4,7,11-14,17H,1,5-6,8-10H2,2-3H3,(H2,32,33)/t12-,13+,17?.
What are the key properties of 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-12-cyclopropyl-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one?
8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-12-cyclopropyl-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one has a molecular weight of 632.76 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-aminothieno[3,4-d][1,3]thiazol-4-yl)-12-cyclopropyl-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-7-(trifluoromethyl)-10-thia-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-2-one is sourced from PubChem (CID 166145890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).