7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-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

C29H33F3N6O4S2 — CID 168888551

IUPAC7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-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](C)N[C@@H](C)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2COC2)CCS3(=O)=O)n1
InChIInChI=1S/C29H33F3N6O4S2/c1-4-18-9-19(37-12-16(2)34-17(3)13-37)5-6-22(18)35-28-33-11-21(29(30,31)32)25(36-28)23-10-24-26(43-23)27(39)38(20-14-42-15-20)7-8-44(24,40)41/h5-6,9-11,16-17,20,34H,4,7-8,12-15H2,1-3H3,(H,33,35,36)/t16-,17+
InChIKeyDFPCFMITIMMAOK-CALCHBBNSA-N
MW650.75 g/mol
LogP4.34
Rot. Bonds6

About 7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-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-[(3S,5R)-3,5-dimethylpiperazin-1-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 168888551) has the molecular formula C29H33F3N6O4S2 and a molecular weight of 650.75 g/mol. Its IUPAC name is 7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-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-[(3S,5R)-3,5-dimethylpiperazin-1-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 CID168888551
Molecular FormulaC29H33F3N6O4S2
Molecular Weight650.75 g/mol
Exact Mass650.20
IUPAC Name7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-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](C)N[C@@H](C)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2COC2)CCS3(=O)=O)n1
InChIInChI=1S/C29H33F3N6O4S2/c1-4-18-9-19(37-12-16(2)34-17(3)13-37)5-6-22(18)35-28-33-11-21(29(30,31)32)25(36-28)23-10-24-26(43-23)27(39)38(20-14-42-15-20)7-8-44(24,40)41/h5-6,9-11,16-17,20,34H,4,7-8,12-15H2,1-3H3,(H,33,35,36)/t16-,17+
InChIKeyDFPCFMITIMMAOK-CALCHBBNSA-N
XLogP4.34
TPSA116.76 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500650.75
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-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-[(3S,5R)-3,5-dimethylpiperazin-1-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 168888551) is 7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-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-[(3S,5R)-3,5-dimethylpiperazin-1-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-[(3S,5R)-3,5-dimethylpiperazin-1-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](C)N[C@@H](C)C2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2COC2)CCS3(=O)=O)n1.
What is the InChIKey of 7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-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 DFPCFMITIMMAOK-CALCHBBNSA-N. The full InChI is InChI=1S/C29H33F3N6O4S2/c1-4-18-9-19(37-12-16(2)34-17(3)13-37)5-6-22(18)35-28-33-11-21(29(30,31)32)25(36-28)23-10-24-26(43-23)27(39)38(20-14-42-15-20)7-8-44(24,40)41/h5-6,9-11,16-17,20,34H,4,7-8,12-15H2,1-3H3,(H,33,35,36)/t16-,17+.
What are the key properties of 7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-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-[(3S,5R)-3,5-dimethylpiperazin-1-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 650.75 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-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 168888551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).