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

C23H22ClF3N6O3S2 — CID 168889027

IUPAC7-[2-(2-chloro-5-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCN1CCS(=O)(=O)c2cc(-c3nc(Nc4cc(N5CCNCC5)ccc4Cl)ncc3C(F)(F)F)sc2C1=O
InChIInChI=1S/C23H22ClF3N6O3S2/c1-32-8-9-38(35,36)18-11-17(37-20(18)21(32)34)19-14(23(25,26)27)12-29-22(31-19)30-16-10-13(2-3-15(16)24)33-6-4-28-5-7-33/h2-3,10-12,28H,4-9H2,1H3,(H,29,30,31)
InChIKeyQNEOJQFPFRJFHC-UHFFFAOYSA-N
MW587.05 g/mol
LogP3.89
Rot. Bonds4

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

7-[2-(2-chloro-5-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168889027) has the molecular formula C23H22ClF3N6O3S2 and a molecular weight of 587.05 g/mol. Its IUPAC name is 7-[2-(2-chloro-5-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-[2-(2-chloro-5-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168889027
Molecular FormulaC23H22ClF3N6O3S2
Molecular Weight587.05 g/mol
Exact Mass586.08
IUPAC Name7-[2-(2-chloro-5-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCN1CCS(=O)(=O)c2cc(-c3nc(Nc4cc(N5CCNCC5)ccc4Cl)ncc3C(F)(F)F)sc2C1=O
InChIInChI=1S/C23H22ClF3N6O3S2/c1-32-8-9-38(35,36)18-11-17(37-20(18)21(32)34)19-14(23(25,26)27)12-29-22(31-19)30-16-10-13(2-3-15(16)24)33-6-4-28-5-7-33/h2-3,10-12,28H,4-9H2,1H3,(H,29,30,31)
InChIKeyQNEOJQFPFRJFHC-UHFFFAOYSA-N
XLogP3.89
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500587.05
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[2-(2-chloro-5-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one with MolForge

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Related Compounds

5-[(3S)-5-amino-3-methyl-1,1-dioxo-1lambda6-thia-4-azaspiro[5.5]undec-4-en-3-yl]-4-chloro-N-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide
CID 89419871
5-[(3S)-5-amino-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-3-yl]-4-chloro-N-(pyrimidin-4-ylmethyl)thiophene-2-carboxamide
CID 90137856
US20250144094, Example 204
CID 168888538
US20250144094, Example 368
CID 168888551
US20250144094, Example 202
CID 168888553
US20250144094, Example 44
CID 168888564
US20250144094, Example 200
CID 168888582
US20250144094, Example 280
CID 168888590
US20250144094, Example 323
CID 168888616
US20250144094, Example 59
CID 168888617
US20250144094, Example 155
CID 168888631
US20250144094, Example 381
CID 168888633

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-chloro-5-piperazin-1-ylanilino)-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-chloro-5-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168889027) is 7-[2-(2-chloro-5-piperazin-1-ylanilino)-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-chloro-5-piperazin-1-ylanilino)-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-chloro-5-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CN1CCS(=O)(=O)c2cc(-c3nc(Nc4cc(N5CCNCC5)ccc4Cl)ncc3C(F)(F)F)sc2C1=O.
What is the InChIKey of 7-[2-(2-chloro-5-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is QNEOJQFPFRJFHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClF3N6O3S2/c1-32-8-9-38(35,36)18-11-17(37-20(18)21(32)34)19-14(23(25,26)27)12-29-22(31-19)30-16-10-13(2-3-15(16)24)33-6-4-28-5-7-33/h2-3,10-12,28H,4-9H2,1H3,(H,29,30,31).
What are the key properties of 7-[2-(2-chloro-5-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
7-[2-(2-chloro-5-piperazin-1-ylanilino)-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 587.05 g/mol, XLogP of 3.89, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-chloro-5-piperazin-1-ylanilino)-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 168889027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).