7-[2-[2-ethyl-4-[2-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C26H29F3N6O4S2 — CID 170317895

About 7-[2-[2-ethyl-4-[2-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[2-ethyl-4-[2-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 170317895) has the molecular formula C26H29F3N6O4S2 and a molecular weight of 610.68 g/mol. Its IUPAC name is 7-[2-[2-ethyl-4-[2-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

• Compound Name: 7-[2-[2-ethyl-4-[2-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• PubChem CID: 170317895
• Molecular Formula: C26H29F3N6O4S2
• Molecular Weight: 610.68 g/mol
• Exact Mass: 610.16
• IUPAC Name: 7-[2-[2-ethyl-4-[2-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
• SMILES: CCc1cc(N2CCNCC2CO)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C)CCS3(=O)=O)n1
• InChI: InChI=1S/C26H29F3N6O4S2/c1-3-15-10-16(35-7-6-30-12-17(35)14-36)4-5-19(15)32-25-31-13-18(26(27,28)29)22(33-25)20-11-21-23(40-20)24(37)34(2)8-9-41(21,38)39/h4-5,10-11,13,17,30,36H,3,6-9,12,14H2,1-2H3,(H,31,32,33)
• InChIKey: GJQNUVCJKIOMLI-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 127.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.68
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-ethyl-4-[2-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The IUPAC name of 7-[2-[2-ethyl-4-[2-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 170317895) is 7-[2-[2-ethyl-4-[2-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

What is the SMILES notation for 7-[2-[2-ethyl-4-[2-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The canonical SMILES for 7-[2-[2-ethyl-4-[2-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CCc1cc(N2CCNCC2CO)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C)CCS3(=O)=O)n1.

What is the InChIKey of 7-[2-[2-ethyl-4-[2-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

The InChIKey is GJQNUVCJKIOMLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F3N6O4S2/c1-3-15-10-16(35-7-6-30-12-17(35)14-36)4-5-19(15)32-25-31-13-18(26(27,28)29)22(33-25)20-11-21-23(40-20)24(37)34(2)8-9-41(21,38)39/h4-5,10-11,13,17,30,36H,3,6-9,12,14H2,1-2H3,(H,31,32,33).

What are the key properties of 7-[2-[2-ethyl-4-[2-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?

7-[2-[2-ethyl-4-[2-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 610.68 g/mol, XLogP of 3.16, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-[2-ethyl-4-[2-(hydroxymethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 170317895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).