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

C24H23ClF3N5O3S2 — CID 168888848

IUPAC7-[2-(2-chloro-5-piperidin-4-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(C5CCNCC5)ccc4Cl)ncc3C(F)(F)F)sc2C1=O
InChIInChI=1S/C24H23ClF3N5O3S2/c1-33-8-9-38(35,36)19-11-18(37-21(19)22(33)34)20-15(24(26,27)28)12-30-23(32-20)31-17-10-14(2-3-16(17)25)13-4-6-29-7-5-13/h2-3,10-13,29H,4-9H2,1H3,(H,30,31,32)
InChIKeyREEFUZZMEPJUNU-UHFFFAOYSA-N
MW586.06 g/mol
LogP4.95
Rot. Bonds4

About 7-[2-(2-chloro-5-piperidin-4-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-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888848) has the molecular formula C24H23ClF3N5O3S2 and a molecular weight of 586.06 g/mol. Its IUPAC name is 7-[2-(2-chloro-5-piperidin-4-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-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888848
Molecular FormulaC24H23ClF3N5O3S2
Molecular Weight586.06 g/mol
Exact Mass585.09
IUPAC Name7-[2-(2-chloro-5-piperidin-4-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(C5CCNCC5)ccc4Cl)ncc3C(F)(F)F)sc2C1=O
InChIInChI=1S/C24H23ClF3N5O3S2/c1-33-8-9-38(35,36)19-11-18(37-21(19)22(33)34)20-15(24(26,27)28)12-30-23(32-20)31-17-10-14(2-3-16(17)25)13-4-6-29-7-5-13/h2-3,10-13,29H,4-9H2,1H3,(H,30,31,32)
InChIKeyREEFUZZMEPJUNU-UHFFFAOYSA-N
XLogP4.95
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.06
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-chloro-5-piperidin-4-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-piperidin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888848) is 7-[2-(2-chloro-5-piperidin-4-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-piperidin-4-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-piperidin-4-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(C5CCNCC5)ccc4Cl)ncc3C(F)(F)F)sc2C1=O.
What is the InChIKey of 7-[2-(2-chloro-5-piperidin-4-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 REEFUZZMEPJUNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N5O3S2/c1-33-8-9-38(35,36)19-11-18(37-21(19)22(33)34)20-15(24(26,27)28)12-30-23(32-20)31-17-10-14(2-3-16(17)25)13-4-6-29-7-5-13/h2-3,10-13,29H,4-9H2,1H3,(H,30,31,32).
What are the key properties of 7-[2-(2-chloro-5-piperidin-4-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-piperidin-4-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 586.06 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-chloro-5-piperidin-4-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 168888848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).