7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C28H29F3N6O4S2 — CID 168888615

IUPAC7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCCc1cc(N2C[C@@H]3C[C@H]2CN3)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2COC2)CCS3(=O)=O)n1
InChIInChI=1S/C28H29F3N6O4S2/c1-2-15-7-17(37-12-16-8-18(37)10-32-16)3-4-21(15)34-27-33-11-20(28(29,30)31)24(35-27)22-9-23-25(42-22)26(38)36(19-13-41-14-19)5-6-43(23,39)40/h3-4,7,9,11,16,18-19,32H,2,5-6,8,10,12-14H2,1H3,(H,33,34,35)/t16-,18-/m0/s1
InChIKeyBBXKZIZKHMOQPS-WMZOPIPTSA-N
MW634.71 g/mol
LogP3.71
Rot. Bonds6

About 7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888615) has the molecular formula C28H29F3N6O4S2 and a molecular weight of 634.71 g/mol. Its IUPAC name is 7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888615
Molecular FormulaC28H29F3N6O4S2
Molecular Weight634.71 g/mol
Exact Mass634.16
IUPAC Name7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCCc1cc(N2C[C@@H]3C[C@H]2CN3)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2COC2)CCS3(=O)=O)n1
InChIInChI=1S/C28H29F3N6O4S2/c1-2-15-7-17(37-12-16-8-18(37)10-32-16)3-4-21(15)34-27-33-11-20(28(29,30)31)24(35-27)22-9-23-25(42-22)26(38)36(19-13-41-14-19)5-6-43(23,39)40/h3-4,7,9,11,16,18-19,32H,2,5-6,8,10,12-14H2,1H3,(H,33,34,35)/t16-,18-/m0/s1
InChIKeyBBXKZIZKHMOQPS-WMZOPIPTSA-N
XLogP3.71
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.71
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888615) is 7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CCc1cc(N2C[C@@H]3C[C@H]2CN3)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2COC2)CCS3(=O)=O)n1.
What is the InChIKey of 7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is BBXKZIZKHMOQPS-WMZOPIPTSA-N. The full InChI is InChI=1S/C28H29F3N6O4S2/c1-2-15-7-17(37-12-16-8-18(37)10-32-16)3-4-21(15)34-27-33-11-20(28(29,30)31)24(35-27)22-9-23-25(42-22)26(38)36(19-13-41-14-19)5-6-43(23,39)40/h3-4,7,9,11,16,18-19,32H,2,5-6,8,10,12-14H2,1H3,(H,33,34,35)/t16-,18-/m0/s1.
What are the key properties of 7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 634.71 g/mol, XLogP of 3.71, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).