7-[2-[2-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

C30H31F6N5O2S2 — CID 168888813

IUPAC7-[2-[2-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCCc1cc(C2CCN(CC(F)(F)F)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2COC2)CCS3)n1
InChIInChI=1S/C30H31F6N5O2S2/c1-2-17-11-19(18-5-7-40(8-6-18)16-29(31,32)33)3-4-22(17)38-28-37-13-21(30(34,35)36)25(39-28)23-12-24-26(45-23)27(42)41(9-10-44-24)20-14-43-15-20/h3-4,11-13,18,20H,2,5-10,14-16H2,1H3,(H,37,38,39)
InChIKeyJHAZDMQYHPZSRY-UHFFFAOYSA-N
MW671.73 g/mol
LogP7.22
Rot. Bonds7

About 7-[2-[2-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one

7-[2-[2-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (PubChem CID 168888813) has the molecular formula C30H31F6N5O2S2 and a molecular weight of 671.73 g/mol. Its IUPAC name is 7-[2-[2-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.

Molecular Properties

Compound Name7-[2-[2-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
PubChem CID168888813
Molecular FormulaC30H31F6N5O2S2
Molecular Weight671.73 g/mol
Exact Mass671.18
IUPAC Name7-[2-[2-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
SMILESCCc1cc(C2CCN(CC(F)(F)F)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2COC2)CCS3)n1
InChIInChI=1S/C30H31F6N5O2S2/c1-2-17-11-19(18-5-7-40(8-6-18)16-29(31,32)33)3-4-22(17)38-28-37-13-21(30(34,35)36)25(39-28)23-12-24-26(45-23)27(42)41(9-10-44-24)20-14-43-15-20/h3-4,11-13,18,20H,2,5-10,14-16H2,1H3,(H,37,38,39)
InChIKeyJHAZDMQYHPZSRY-UHFFFAOYSA-N
XLogP7.22
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.73
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 7-[2-[2-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one with MolForge

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Related Compounds

7-[2-[2-ethyl-4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one;methyl acetate
CID 168889212
7-[2-[[7-ethyl-2-(oxetan-3-ylmethyl)-3,4-dihydro-1H-isoquinolin-6-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168888864
7-[2-[2-cyclopropyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170569990
7-[2-[2-cyclopropyl-4-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170317594
4-cyclopropyl-7-[2-[2-ethyl-4-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889088
7-[2-[2-cyclopropyl-4-(3,4-dimethylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889882
7-[2-[[2-chloro-6-(3-methylpiperazin-1-yl)-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170569914
7-[2-[2-cyclopropyl-4-[4-(2-hydroxyethyl)-3-methylpiperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170570067
7-[2-[2-cyclopropyl-4-(2-methyl-2,5,8-triazaspiro[3.5]nonan-8-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168888598
4-cyclopropyl-7-[2-[2-cyclopropyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168888567
7-[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-1,1-dioxo-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 168889125
7-[2-[4-(3-aminopyrrolidin-1-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-methyl-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one
CID 170569840

Frequently Asked Questions

What is the IUPAC name of 7-[2-[2-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The IUPAC name of 7-[2-[2-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one (CID 168888813) is 7-[2-[2-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one.
What is the SMILES notation for 7-[2-[2-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The canonical SMILES for 7-[2-[2-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is CCc1cc(C2CCN(CC(F)(F)F)CC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cc3c(s2)C(=O)N(C2COC2)CCS3)n1.
What is the InChIKey of 7-[2-[2-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
The InChIKey is JHAZDMQYHPZSRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31F6N5O2S2/c1-2-17-11-19(18-5-7-40(8-6-18)16-29(31,32)33)3-4-22(17)38-28-37-13-21(30(34,35)36)25(39-28)23-12-24-26(45-23)27(42)41(9-10-44-24)20-14-43-15-20/h3-4,11-13,18,20H,2,5-10,14-16H2,1H3,(H,37,38,39).
What are the key properties of 7-[2-[2-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one?
7-[2-[2-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one has a molecular weight of 671.73 g/mol, XLogP of 7.22, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[2-ethyl-4-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]-4-(oxetan-3-yl)-2,3-dihydrothieno[2,3-f][1,4]thiazepin-5-one is sourced from PubChem (CID 168888813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).