7-[2-[2-chloro-4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C24H22ClF3N6O3S2 — CID 170317798

IUPAC7-[2-[2-chloro-4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-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(Nc4ccc(N5C[C@H]6C[C@@H]5CN6)cc4Cl)ncc3C(F)(F)F)sc2C1=O
InChIInChI=1S/C24H22ClF3N6O3S2/c1-33-4-5-39(36,37)19-8-18(38-21(19)22(33)35)20-15(24(26,27)28)10-30-23(32-20)31-17-3-2-13(7-16(17)25)34-11-12-6-14(34)9-29-12/h2-3,7-8,10,12,14,29H,4-6,9,11H2,1H3,(H,30,31,32)/t12-,14-/m1/s1
InChIKeyXDACGFHJHAEEST-TZMCWYRMSA-N
MW599.06 g/mol
LogP4.03
Rot. Bonds4

About 7-[2-[2-chloro-4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-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-chloro-4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-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 170317798) has the molecular formula C24H22ClF3N6O3S2 and a molecular weight of 599.06 g/mol. Its IUPAC name is 7-[2-[2-chloro-4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-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 Name7-[2-[2-chloro-4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID170317798
Molecular FormulaC24H22ClF3N6O3S2
Molecular Weight599.06 g/mol
Exact Mass598.08
IUPAC Name7-[2-[2-chloro-4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-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(Nc4ccc(N5C[C@H]6C[C@@H]5CN6)cc4Cl)ncc3C(F)(F)F)sc2C1=O
InChIInChI=1S/C24H22ClF3N6O3S2/c1-33-4-5-39(36,37)19-8-18(38-21(19)22(33)35)20-15(24(26,27)28)10-30-23(32-20)31-17-3-2-13(7-16(17)25)34-11-12-6-14(34)9-29-12/h2-3,7-8,10,12,14,29H,4-6,9,11H2,1H3,(H,30,31,32)/t12-,14-/m1/s1
InChIKeyXDACGFHJHAEEST-TZMCWYRMSA-N
XLogP4.03
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.06
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-[2-[2-chloro-4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-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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Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-chloro-4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-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-chloro-4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 170317798) is 7-[2-[2-chloro-4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-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-chloro-4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-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-chloro-4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-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(Nc4ccc(N5C[C@H]6C[C@@H]5CN6)cc4Cl)ncc3C(F)(F)F)sc2C1=O.
What is the InChIKey of 7-[2-[2-chloro-4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-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 XDACGFHJHAEEST-TZMCWYRMSA-N. The full InChI is InChI=1S/C24H22ClF3N6O3S2/c1-33-4-5-39(36,37)19-8-18(38-21(19)22(33)35)20-15(24(26,27)28)10-30-23(32-20)31-17-3-2-13(7-16(17)25)34-11-12-6-14(34)9-29-12/h2-3,7-8,10,12,14,29H,4-6,9,11H2,1H3,(H,30,31,32)/t12-,14-/m1/s1.
What are the key properties of 7-[2-[2-chloro-4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-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-chloro-4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-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 599.06 g/mol, XLogP of 4.03, 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-4-[(1R,4R)-2,5-diazabicyclo[2.2.1]heptan-2-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 170317798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).