4-methyl-7-[2-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C22H24F3N7O3S2 — CID 168888604

IUPAC4-methyl-7-[2-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCc1c(Nc2ncc(C(F)(F)F)c(-c3cc4c(s3)C(=O)N(C)CCS4(=O)=O)n2)cnn1C1CCNCC1
InChIInChI=1S/C22H24F3N7O3S2/c1-12-15(11-28-32(12)13-3-5-26-6-4-13)29-21-27-10-14(22(23,24)25)18(30-21)16-9-17-19(36-16)20(33)31(2)7-8-37(17,34)35/h9-11,13,26H,3-8H2,1-2H3,(H,27,29,30)
InChIKeyDLOKWSLCYCBJJH-UHFFFAOYSA-N
MW555.61 g/mol
LogP3.26
Rot. Bonds4

About 4-methyl-7-[2-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

4-methyl-7-[2-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888604) has the molecular formula C22H24F3N7O3S2 and a molecular weight of 555.61 g/mol. Its IUPAC name is 4-methyl-7-[2-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name4-methyl-7-[2-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888604
Molecular FormulaC22H24F3N7O3S2
Molecular Weight555.61 g/mol
Exact Mass555.13
IUPAC Name4-methyl-7-[2-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCc1c(Nc2ncc(C(F)(F)F)c(-c3cc4c(s3)C(=O)N(C)CCS4(=O)=O)n2)cnn1C1CCNCC1
InChIInChI=1S/C22H24F3N7O3S2/c1-12-15(11-28-32(12)13-3-5-26-6-4-13)29-21-27-10-14(22(23,24)25)18(30-21)16-9-17-19(36-16)20(33)31(2)7-8-37(17,34)35/h9-11,13,26H,3-8H2,1-2H3,(H,27,29,30)
InChIKeyDLOKWSLCYCBJJH-UHFFFAOYSA-N
XLogP3.26
TPSA122.11 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.61
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

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Related Compounds

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CID 168888580
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CID 168888590
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US20250144094, Example 328
CID 168888684

Frequently Asked Questions

What is the IUPAC name of 4-methyl-7-[2-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 4-methyl-7-[2-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888604) is 4-methyl-7-[2-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 4-methyl-7-[2-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 4-methyl-7-[2-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is Cc1c(Nc2ncc(C(F)(F)F)c(-c3cc4c(s3)C(=O)N(C)CCS4(=O)=O)n2)cnn1C1CCNCC1.
What is the InChIKey of 4-methyl-7-[2-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is DLOKWSLCYCBJJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N7O3S2/c1-12-15(11-28-32(12)13-3-5-26-6-4-13)29-21-27-10-14(22(23,24)25)18(30-21)16-9-17-19(36-16)20(33)31(2)7-8-37(17,34)35/h9-11,13,26H,3-8H2,1-2H3,(H,27,29,30).
What are the key properties of 4-methyl-7-[2-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
4-methyl-7-[2-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 555.61 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-7-[2-[(5-methyl-1-piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).